|
If you notice errors or omissions then please email either Mike
Towler ("mdt26", followed by
"@", followed by
"cantab.net"), Neil Drummond
("n.drummond", followed by
"@", followed by
"lancaster.ac.uk") or Pablo López
Ríos ("p.lopez.rios", followed by
"@", followed by
"fkf.mpg.de"). Thanks!
Required citation for publications using
CASINO: R. J. Needs,
M. D. Towler, N. D. Drummond, P. López Ríos and
J. R. Trail, Variational and diffusion quantum Monte Carlo
calculations with the CASINO code, J. Chem. Phys. 152,
154106 (2020).
List updated: Wed 11 Sep 15:42:44 BST 2024
|
[1]
|
F. Della Pia, A. Zen, D. Alfè and A. Michaelides, How accurate are
simulations and experiments for the lattice energies of molecular crystals?,
Phys. Rev. Lett. 133, 046401 (2024).
[ DOI |
http ]
|
|
[2]
|
K. Morawetz, V. Ashokan, K. N. Pathak, N. Drummond and G. Cuniberti,
Electronic quantum wires in extended quasiparticle picture, Phys. Rev.
B 109, 205116 (2024).
[ DOI |
http ]
|
|
[3]
|
S. M. Hosseini, A. Alavi and P. López Ríos, X marks the spot:
Accurate energies from intersecting extrapolations of continuum quantum
Monte Carlo data, J. Chem. Phys. 160, 194104 (2024).
[ DOI |
http ]
|
|
[4]
|
W. Dobrautz, I. O. Sokolov, K. Liao, P. López Ríos, M. Rahm,
A. Alavi and I. Tavernelli, Toward real chemical accuracy on current
quantum hardware through the transcorrelated method, J. Chem. Theory Comput.
20, 4146 (2024).
[ DOI |
http ]
|
|
[5]
|
Y. Dong, L. Deng, Y. H. Li, M. Luo, J. D. Liu, H. J. Zhang and B. J. Ye,
Quantum Monte Carlo study of correlation energy and pair
correlation function at various electron-positron density ratios: Accurate
calculation of positron annihilation lifetimes in solids, Phys. Rev. B
109, 104104 (2024).
[ DOI |
http ]
|
|
[6]
|
X. Zhou, Z. Huang and X. He, Diffusion Monte Carlo method for
barrier heights of multiple proton exchanges and complexation energies in
small water, ammonia, and hydrogen fluoride clusters, J. Chem. Phys.
160, 054103 (2024).
[ DOI |
http ]
|
|
[7]
|
B. Brito, G.-Q. Hai and L. Cândido, From structure to surface tension
of small silicon clusters by quantum Monte Carlo simulations, Surf. Sci.
747, 122507 (2024).
[ DOI |
http ]
|
|
[8]
|
D. Kats, E. M. C. Christlmaier, T. Schraivogel and A. Alavi, Orbital
optimisation in xTC transcorrelated methods, Faraday Discuss. pp. --
(2024).
[ DOI |
http ]
|
|
[9]
|
G. J. Bean, N. D. Drummond and J. Ruostekoski, Propagation of light in
cold emitter ensembles with quantum position correlations due to static
long-range dipolar interactions, Phys. Rev. Res. 6, 013078 (2024).
[ DOI |
http ]
|
|
[10]
|
Z. Huang, Z. Wang, X. Zhou and F. Wang, Diffusion quantum Monte
Carlo study on magnesium clusters as large as nanoparticles, J. Chem.
Phys. 159, 224302 (2023).
[ DOI |
http ]
|
|
[11]
|
X. Zhou, Z. Cao, F. Wang and Z. Wang, Barrier heights reaction energies
and bond dissociation energies for RH + HO2 reactions with
coupled-cluster theory density functional theory and diffusion quantum
Monte Carlo methods, Phys. Chem. Chem. Phys. 25, 341 (2023).
[ DOI |
http ]
|
|
[12]
|
Y. S. Al-Hamdani, A. Zen and D. Alfè, Unraveling H2
chemisorption and physisorption on metal decorated graphene using quantum
Monte Carlo, J. Chem. Phys. 159, 204708 (2023).
[ DOI |
http ]
|
|
[13]
|
B. X. Shi, A. Zen, V. Kapil, P. R. Nagy, A. Grüneis and A. Michaelides,
Many-body methods for surface chemistry come of age: Achieving
consensus with experiments, J. Am. Chem. Soc. 145, 25372 (2023).
[ DOI |
http ]
|
|
[14]
|
M. Ochi, Fully self-consistent optimization of the
Jastrow-Slater-type wave function using a similarity-transformed
Hamiltonian, Phys. Rev. A 108, 032806 (2023).
[ DOI |
http ]
|
|
[15]
|
S. Azadi, N. D. Drummond and S. M. Vinko, Correlation energy of the
spin-polarized electron liquid studied using quantum Monte Carlo
simulations, Phys. Rev. B 108, 115134 (2023).
[ DOI |
http ]
|
|
[16]
|
K. A. Simula and I. Makkonen, Calculation of the energies of the
multideterminant states of the nitrogen vacancy center in diamond with
quantum Monte Carlo, Phys. Rev. B 108, 094108 (2023).
[ DOI |
http ]
|
|
[17]
|
E. Mostaani, R. J. Hunt, D. M. Thomas, M. Szyniszewski, A. R.-P. Montblanch,
M. Barbone, M. Atatüre, N. D. Drummond and A. C. Ferrari, Charge
carrier complexes in monolayer semiconductors, Phys. Rev. B 108,
035420 (2023).
[ DOI |
http ]
|
|
[18]
|
K. A. Simula, J. Härkönen, I. Zhelezova, N. D. Drummond, F. Tuomisto and
I. Makkonen, Quantum Monte Carlo study of Doppler broadening of
positron annihilation radiation in semiconductors and insulators, Phys. Rev.
B 108, 045201 (2023).
[ DOI |
http ]
|
|
[19]
|
R. Tyagi, A. Zen and V. K. Voora, Quantifying the impact of halogenation
on intermolecular interactions and binding modes of aromatic molecules, J.
Phys. Chem. A 127, 5823 (2023).
[ DOI |
http ]
|
|
[20]
|
B. G. A. Brito, G.-Q. Hai and L. Cândido, Investigating the role of
carbon doping on the structural and energetic properties of small aluminum
clusters using quantum Monte Carlo, J. Chem. Phys. 158, 224305
(2023).
[ DOI |
http ]
|
|
[21]
|
T. Schraivogel, E. M. Christlmaier, P. López Ríos, A. Alavi and
D. Kats, Transcorrelated coupled cluster methods. II. molecular
systems, J. Chem. Phys. 158, 214106 (2023).
[ DOI |
http ]
|
|
[22]
|
J. P. Haupt, S. M. Hosseini, P. López Ríos, W. Dobrautz, A. Cohen and
A. Alavi, Optimizing Jastrow factors for the transcorrelated method,
J. Chem. Phys. 158, 224105 (2023).
[ DOI |
http ]
|
|
[23]
|
S. Ito, D. Yoshida, Y. Kita, T. Shimazaki and M. Tachikawa, Stability and
bonding nature of positronic lithium molecular dianion, J. Chem. Phys.
158, 204303 (2023).
[ DOI |
http ]
|
|
[24]
|
A. Girdhar and V. Ashokan, Wigner crystallization in
quasi-one-dimensional quantum wire, Discover Materials 3, 11
(2023).
[ DOI |
http ]
|
|
[25]
|
I. Amelio, N. D. Drummond, E. Demler, R. Schmidt and A. Imamoglu, Polaron
spectroscopy of a bilayer excitonic insulator, Phys. Rev. B 107,
155303 (2023).
[ DOI |
http ]
|
|
[26]
|
S. Azadi, N. D. Drummond and S. M. Vinko, Correlation energy of the
paramagnetic electron gas at the thermodynamic limit, Phys. Rev. B
107, L121105 (2023).
[ DOI |
http ]
|
|
[27]
|
A. Girdhar, V. Ashokan, R. O. Sharma, N. D. Drummond and K. N. Pathak,
Wire-width and electron-density dependence of the crossover in the peak
of the static structure factor from 2kF ->
4kF in one-dimensional paramagnetic electron gases, Phys. Rev.
B 107, 115414 (2023).
[ DOI |
http ]
|
|
[28]
|
L. Deng, Y. Yuan, F. L. Pratt, W. Zhang, Z. Pan and B. Ye, Two-component
density functional theory study of quantized muons in solids, Phys. Rev. B
107, 094433 (2023).
[ DOI |
http ]
|
|
[29]
|
G. L. Rech, A. L. Martinotto, J. E. Zorzi and C. A. Perottoni,
Pressure-induced second-order phase transition in fluorine, Phys.
Chem. Chem. Phys. 25, 9935 (2023).
[ DOI |
http ]
|
|
[30]
|
L. Deng, Y. Yuan, F. Pratt, Z. Pan and B. Ye, Pair-correlation function
study of the proton-electron system: A method to calculate the contact
hyperfine couplings within two-component density functional theory, Phys.
Lett. A 480, 128973 (2023).
[ DOI |
http ]
|
|
[31]
|
W. F. Angelotti, R. L. Haiduke and A. B. da Silva, Diffusion Monte
Carlo investigation of electronic structure properties for 13-atom alkali
metal clusters, Chem. Phys. 565, 111767 (2023).
[ DOI |
http ]
|
|
[32]
|
B. Brito, G.-Q. Hai and L. Cândido, Investigating the effects of
oxygen doping on the structural and electronic properties of small lithium
clusters using density functional theory, quantum Monte Carlo, and
Hartree-Fock calculations, Chem. Phys. Lett. 831, 140856
(2023).
[ DOI |
http ]
|
|
[33]
|
G. L. Rech, A. L. Martinotto, J. E. Zorzi and C. A. Perottoni,
Pressure-induced second-order phase transition in fluorine, Phys.
Chem. Chem. Phys. 25, 9935 (2023).
|
|
[34]
|
G. Cassella, H. Sutterud, S. Azadi, N. D. Drummond, D. Pfau, J. S. Spencer and
W. M. C. Foulkes, Discovering quantum phase transitions with fermionic
neural networks, Phys. Rev. Lett. 130, 036401 (2023).
[ DOI |
http ]
|
|
[35]
|
F. Marsusi, E. Mostaani and N. D. Drummond, Quantum Monte Carlo study
of three-dimensional Coulomb complexes: Trions and biexcitons, hydrogen
molecules and ions, helium hydride cations, and positronic and muonic
complexes, Phys. Rev. A 106, 062822 (2022).
[ DOI |
http ]
|
|
[36]
|
K. A. Simula, J. E. Muff, I. Makkonen and N. D. Drummond, Quantum Monte
Carlo study of positron lifetimes in solids, Phys. Rev. Lett.
129, 166403 (2022).
[ DOI |
http ]
|
|
[37]
|
F. Della Pia, A. Zen, D. Alfè and A. Michaelides, DMC-ICE13:
Ambient and high pressure polymorphs of ice from diffusion Monte Carlo
and density functional theory, J. Chem. Phys. 157, 134701 (2022).
[ DOI |
http ]
|
|
[38]
|
V. Kapil, C. Schran, A. Zen, J. Chen, C. J. Pickard and A. Michaelides,
The first-principles phase diagram of monolayer nanoconfined water,
Nature 609, 512 (2022).
[ DOI |
http ]
|
|
[39]
|
S. Azadi and N. D. Drummond, Low-density phase diagram of the
three-dimensional electron gas, Phys. Rev. B 105, 245135 (2022).
[ DOI |
http ]
|
|
[40]
|
D. M. Thomas, Y. Asiri and N. D. Drummond, Point defect formation
energies in graphene from diffusion quantum Monte Carlo and density
functional theory, Phys. Rev. B 105, 184114 (2022).
[ DOI |
http ]
|
|
[41]
|
T. Ichibha, V. A. Neufeld, K. Hongo, R. Maezono and A. J. W. Thom, Making
the most of data: Quantum Monte Carlo postanalysis revisited, Phys. Rev.
E 105, 045313 (2022).
[ DOI |
http ]
|
|
[42]
|
A. Girdhar, V. Ashokan, N. D. Drummond, K. Morawetz and K. N. Pathak,
Electron correlation and confinement effects in quasi-one-dimensional
quantum wires at high density, Phys. Rev. B 105, 115140 (2022).
[ DOI |
http ]
|
|
[43]
|
L. Rao and F. Wang, Diffusion quantum Monte Carlo method on
diradicals using single- and multi-determinant-Jastrow trial wavefunctions
and different orbitals, J. Chem. Phys. 156, 124308 (2022).
[ DOI |
http ]
|
|
[44]
|
Y. Motoyama, K. Yoshimi, T. Kato and S. Todo, Materiapps live! and
materiapps installer: Environment for starting and scaling up materials
science simulations, SoftwareX 20, 101210 (2022).
[ DOI |
http ]
|
|
[45]
|
Z. Gao, X. Cheng and M. Zhao, Ab initio diffusion quantum Monte Carlo
study of the structural and electronic properties of small lithium-chloride
LinCl0,1+ (n=1-7) clusters, Comput. Theor. Chem.
1214, 113781 (2022).
[ DOI |
http ]
|
|
[46]
|
B. Brito, G.-Q. Hai and L. Cândido, Fixed-node diffusion Monte
Carlo simulation of small ionized carbon clusters, Chem. Phys. Lett.
804, 139888 (2022).
[ DOI |
http ]
|
|
[47]
|
K. Ishii, T. Shimazaki, M. Tachikawa and Y. Kita, Development of
anharmonic vibrational structure theory using backflow transformation, Chem.
Phys. Lett. 787, 139263 (2022).
[ DOI |
http ]
|
|
[48]
|
E. M. I. Moreira, B. G. A. Brito, G.-Q. Hai and L. Cândido, Electron
correlation effects in boron clusters BQn (for Q=-1, 0, 1 and
n <=13) based on quantum Monte Carlo simulations, Phys. Chem. Chem.
Phys. 24, 3119 (2022).
[ DOI |
http ]
|
|
[49]
|
A. T. Hanindriyo, A. K. S. Yadav, T. Ichibha, R. Maezono, K. Nakano and
K. Hongo, Diffusion Monte Carlo evaluation of disiloxane
linearisation barrier, Phys. Chem. Chem. Phys. 24, 3761 (2022).
[ DOI |
http ]
|
|
[50]
|
N. Barbosa, M. Pagliai, S. Sinha, V. Barone, D. Alfè and G. Brancato,
Enhancing the accuracy of ab initio molecular dynamics by fine tuning
of effective two-body interactions: Acetonitrile as a test case, J. Phys.
Chem. A 125, 10475 (2021).
[ DOI |
http ]
|
|
[51]
|
S. Azadi, N. D. Drummond and W. M. C. Foulkes, Quasiparticle effective
mass of the three-dimensional Fermi liquid by quantum Monte Carlo,
Phys. Rev. Lett. 127, 086401 (2021).
[ DOI |
http ]
|
|
[52]
|
L. Cândido, B. G. A. Brito, J. N. Teixeira Rabelo and G.-Q. Hai,
Electronic structure of nanoclusters by quantum Monte Carlo
methods, J. Clust. Sci. 32, 813 (2021).
[ DOI |
http ]
|
|
[53]
|
R. O. Sharma, N. D. Drummond, V. Ashokan, K. N. Pathak and K. Morawetz,
Ground-state properties of electron-electron biwire systems, Phys.
Rev. B 104, 035149 (2021).
[ DOI |
http ]
|
|
[54]
|
J. K. Desmarais, W. Bi, J. Zhao, M. Y. Hu, E. Alp and J. S. Tse,
57Fe Mössbauer isomer shift of pure iron and iron oxides
at high pressure-An experimental and theoretical study, J. Chem. Phys.
154, 214104 (2021).
[ DOI |
http ]
|
|
[55]
|
Y. S. Al-Hamdani, P. R. Nagy, A. Zen, D. Barton, M. Kállay, J. G.
Brandenburg and A. Tkatchenko, Interactions between large molecules
pose a puzzle for reference quantum mechanical methods, Nat. Commun.
12, 3927 (2021).
[ DOI |
http ]
|
|
[56]
|
B. G. A. Brito, E. L. Verde, G.-Q. Hai and L. Cândido, Probing the
ground-state structural transition in small lithium clusters by quantum
Monte Carlo simulations, J. Mol. Model. 27, 207 (2021).
[ DOI |
http ]
|
|
[57]
|
Y. Nikaido, T. Ichibha, K. Nakano, K. Hongo and R. Maezono, GaN
bandgap bias caused by semi-core treatment in pseudopotentials analyzed by
the diffusion Monte Carlo method, AIP Advances 11, 025225
(2021).
[ DOI |
http ]
|
|
[58]
|
P. E. Hoggan, Chapter eight - quantum Monte Carlo with ground-state
input to investigate platinum-doped aluminum catalyst: H2 production
from adsorbed CO, in M. Musial and P. E. Hoggan, eds., New Electron
Correlation Methods and their Applications, and Use of Atomic Orbitals with
Exponential Asymptotes, vol. 83 of Adv. Quantum Chem., pp. 155--170,
Academic Press (2021).
[ DOI |
http ]
|
|
[59]
|
A. W. Bray and C. Simenel, Fermions with long and finite-range
interactions on a quantum ring, Phys. Rev. C 103, 014302 (2021).
[ DOI |
http ]
|
|
[60]
|
V. G. de Pina, B. G. A. Brito, G.-Q. Hai and L. Cândido, Quantifying
electron-correlation effects in small coinage-metal clusters via ab initio
calculations, Phys. Chem. Chem. Phys. 23, 9832 (2021).
[ DOI |
http ]
|
|
[61]
|
Y. Peng, X. Zhou, Z. Wang and F. Wang, Diffusion Monte Carlo method
on small boron clusters using single- and multi- determinant-Jastrow trial
wavefunctions, J. Chem. Phys. 154, 024301 (2021).
[ DOI |
http ]
|
|
[62]
|
S. Slizovskiy, A. Garcia-Ruiz, A. I. Berdyugin, N. Xin, T. Taniguchi,
K. Watanabe, A. K. Geim, N. D. Drummond and V. I. Fal'ko, Out-of-plane
dielectric susceptibility of graphene in twistronic and Bernal bilayers,
Nano Lett. 21, 6678 (2021).
[ DOI |
http ]
|
|
[63]
|
R. O. Sharma, T. T. Rantala and P. E. Hoggan, Quantum Monte Carlo
approach for determining the activation barrier of water addition to carbon
monoxide adsorbed on Pt(111) within 1 kJ/mol, J. Phys. Chem. C
124, 26232 (2020).
[ DOI |
http ]
|
|
[64]
|
S. Azadi, G. H. Booth and T. D. Kühne, Equation of state of atomic
solid hydrogen by stochastic many-body wave function methods, J. Chem. Phys.
153, 204107 (2020).
[ DOI |
http ]
|
|
[65]
|
J. Guo, L. Zhou, A. Zen, A. Michaelides, X. Wu, E. Wang, L. Xu and J. Chen,
Hydration of NH4+ in water: Bifurcated hydrogen bonding
structures and fast rotational dynamics, Phys. Rev. Lett. 125,
106001 (2020).
[ DOI |
http ]
|
|
[66]
|
R. J. Hunt, B. Monserrat, V. Zólyomi and N. D. Drummond, Diffusion
quantum Monte Carlo and GW study of the electronic properties of
monolayer and bulk hexagonal boron nitride, Phys. Rev. B 101,
205115 (2020).
[ DOI |
http ]
|
|
[67]
|
C. M. Carvalho, R. Gargano, J. B. Martins and J. R. S. Politi, Accurate
spectroscopic properties by diffusion quantum Monte Carlo calculations,
Spectrochim. Acta A 243, 118707 (2020).
[ DOI |
http ]
|
|
[68]
|
A. D. Powell, G.-J. Kroes and K. Doblhoff-Dier, Quantum Monte Carlo
calculations on dissociative chemisorption of H2+Al(110): Minimum
barrier heights and their comparison to DFT values, J. Chem. Phys.
153, 224701 (2020).
[ DOI |
http ]
|
|
[69]
|
S. Ito, D. Yoshida, Y. Kita and M. Tachikawa, First-principles quantum
Monte Carlo studies for prediction of double minima for positronic
hydrogen molecular dianion, J. Chem. Phys. 153, 224305 (2020).
[ DOI |
http ]
|
|
[70]
|
K. Ishii, M. Tashikawa and Y. Kita, Development of accurate anharmonic
vibrational state theory using a novel vibrational coordinate based on
backflow transformation, J. Physics: Conf. Ser. 1412, 142013
(2020).
[ DOI ]
|
|
[71]
|
R. J. Needs, M. D. Towler, N. D. Drummond, P. López Ríos and J. R.
Trail, Variational and diffusion quantum Monte Carlo calculations
with the CASINO code, J. Chem. Phys. 152, 154106 (2020).
[ DOI |
http ]
|
|
[72]
|
R. O. Sharma, T. T. Rantala and P. E. Hoggan, Selective hydrogen
production at Pt(111) investigated by quantum Monte Carlo methods for
metal catalysis, Int. J. Quantum Chem. 120, e26198 (2020).
[ DOI |
http ]
|
|
[73]
|
R. Resende, R. Ribeiro, W. Waldman, N. Cruz, J. Araujo and E. Rangel,
Improvement of thermoplastic elastomer degradation resistance by
low-energy plasma immersion ion bombardment, Mater. Chem. Phys.
242, 122467 (2020).
[ DOI |
http ]
|
|
[74]
|
K. S. Qin, T. Ichibha, K. Hongo and R. Maezono, Inconsistencies in ab
initio evaluations of non-additive contributions of DNA stacking energies,
Chem. Phys. 529, 110554 (2020).
[ DOI |
http ]
|
|
[75]
|
A. Mohammadi, S. Nasiri and M. Zahedi, Coupled cluster and quantum
Monte-Carlo study of anionic hydrogen clusters Hn- 3<=n(
odd) <=11, Chem. Phys. Lett. 744, 137216 (2020).
[ DOI |
http ]
|
|
[76]
|
E. Isaac Moreira, B. Brito, G.-Q. Hai and L. Cândido, A quantum
Monte Carlo study of the structural and electronic properties of small
boron clusters Bn (n=1,...,13), Chem. Phys. Lett. 754,
137636 (2020).
[ DOI |
http ]
|
|
[77]
|
L. Cândido, B. G. A. Brito, J. N. Teixeira Rabelo and G.-Q. Hai,
Electronic structure of nanoclusters by quantum Monte Carlo
methods, J. Clust. Sci. (2020).
[ DOI |
http ]
|
|
[78]
|
S. Azadi and W. M. C. Foulkes, Efficient method for grand-canonical twist
averaging in quantum Monte Carlo calculations, Phys. Rev. B
100, 245142 (2019).
[ DOI |
http ]
|
|
[79]
|
X. Zhou, H. Zhao, T. Wang and F. Wang, Diffusion quantum Monte Carlo
calculations with a recent generation of effective core potentials for
ionization potentials and electron affinities, Phys. Rev. A 100,
062502 (2019).
[ DOI |
http ]
|
|
[80]
|
S. Azadi and T. D. Kühne, Unconventional phase III of high-pressure
solid hydrogen, Phys. Rev. B 100, 155103 (2019).
[ DOI |
http ]
|
|
[81]
|
F. Vialla, M. Danovich, D. A. Ruiz-Tijerina, M. Massicotte, P. Schmidt,
T. Taniguchi, K. Watanabe, R. J. Hunt, M. Szyniszewski, N. D. Drummond, T. G.
Pedersen, V. I. Fal'ko and F. H. L. Koppens, Tuning of impurity-bound
interlayer complexes in a van der Waals heterobilayer, 2D Mater.
6, 035032 (2019).
[ DOI |
http ]
|
|
[82]
|
J. Li, N. D. Drummond, P. Schuck and V. Olevano, Comparing many-body
approaches against the helium atom exact solution, SciPost Phys. 6,
40 (2019).
[ DOI |
http ]
|
|
[83]
|
D. M. Thomas, R. J. Hunt, N. D. Drummond and M. Hayne, Binding energies
of excitonic complexes in type-II quantum rings from diffusion quantum
Monte Carlo calculations, Phys. Rev. B 99, 115306 (2019).
[ DOI |
http ]
|
|
[84]
|
R. O. Sharma and P. E. Hoggan, Chapter fourteen - physisorption energy of
H and H2 on clean Pt(111) as a useful surface energy reference in
quantum Monte Carlo calculation, in L. U. Ancarani and P. E. Hoggan,
eds., State of The Art of Molecular Electronic Structure Computations:
Correlation Methods, Basis Sets and More, vol. 79 of Adv. Quantum
Chem., pp. 311 -- 322, Academic Press (2019).
[ DOI |
http ]
|
|
[85]
|
A. Zen, J. G. Brandenburg, A. Michaelides and D. Alfè, A new scheme
for fixed node diffusion quantum Monte Carlo with pseudopotentials:
Improving reproducibility and reducing the trial-wave-function bias, J.
Chem. Phys. 151, 134105 (2019).
[ DOI |
http ]
|
|
[86]
|
Y. Y. F. Liu, B. Andrews and G. J. Conduit, Direct evaluation of the
force constant matrix in quantum Monte Carlo, J. Chem. Phys.
150, 034104 (2019).
[ DOI |
http ]
|
|
[87]
|
J. G. Brandenburg, A. Zen, M. Fitzner, B. Ramberger, G. Kresse, T. Tsatsoulis,
A. Grüneis, A. Michaelides and D. Alfè, Physisorption of water
on graphene: Subchemical accuracy from many-body electronic structure
methods, J. Phys. Chem. Letters 10, 358 (2019).
[ DOI |
http ]
|
|
[88]
|
C.-R. Hsing, C.-M. Chang, C. Cheng and C.-M. Wei, Quantum Monte Carlo
studies of CO adsorption on transition metal surfaces, J. Phys. Chem. C
123, 15659 (2019).
[ DOI |
http ]
|
|
[89]
|
T. Wang, X. Zhou and F. Wang, Performance of the diffusion quantum
Monte Carlo method with a single-Slater-Jastrow trial wavefunction
using natural orbitals and density functional theory orbitals on atomization
energies of the gaussian-2 set, J. Phys. Chem. A 123, 3809 (2019).
[ DOI |
http ]
|
|
[90]
|
V. Wineman-Fisher, Y. Al-Hamdani, I. Addou, A. Tkatchenko and S. Varma,
Ion-hydroxyl interactions: From high-level quantum benchmarks to
transferable polarizable force fields, J. Chem. Theory Comput. 15,
2444 (2019).
[ DOI |
http ]
|
|
[91]
|
V. Konkov and R. Peverati, QMC-SW: A simple workflow for quantum
Monte Carlo calculations in chemistry, SoftwareX 9, 7 (2019).
[ DOI |
http ]
|
|
[92]
|
X. Zhou and F. Wang, Singlet-triplet gaps in diradicals obtained with
diffusion quantum Monte Carlo using a Slater-Jastrow trial
wavefunction with a minimum number of determinants, Phys. Chem. Chem. Phys.
21, 20422 (2019).
[ DOI |
http ]
|
|
[93]
|
B. G. A. Brito, G.-Q. Hai and L. Cândido, Quantum Monte Carlo study
on the structures and energetics of cyclic and linear carbon clusters
Cn (n=1,...,10), Phys. Rev. A 98, 062508 (2018).
[ DOI |
http ]
|
|
[94]
|
M. Ruggeri, P. López Ríos and A. Alavi, Correlation energies of
the high-density spin-polarized electron gas to meV accuracy, Phys. Rev. B
98, 161105 (2018).
[ DOI |
http ]
|
|
[95]
|
M. A. Flores, W. Orellana and E. Menéndez-Proupin, Accuracy of the
Heyd-Scuseria-Ernzerhof hybrid functional to describe many-electron
interactions and charge localization in semiconductors, Phys. Rev. B
98, 155131 (2018).
[ DOI |
http ]
|
|
[96]
|
V. Ashokan, N. D. Drummond and K. N. Pathak, One-dimensional electron
fluid at high density, Phys. Rev. B 98, 125139 (2018).
[ DOI |
http ]
|
|
[97]
|
K. Doblhoff-Dier, G.-J. Kroes and F. Libisch, Density functional
embedding for periodic and nonperiodic diffusion Monte Carlo
calculations, Phys. Rev. B 98, 085138 (2018).
[ DOI |
http ]
|
|
[98]
|
R. J. Hunt, M. Szyniszewski, G. I. Prayogo, R. Maezono and N. D. Drummond,
Quantum Monte Carlo calculations of energy gaps from first
principles, Phys. Rev. B 98, 075122 (2018).
[ DOI |
http ]
|
|
[99]
|
B. Monserrat, N. D. Drummond, P. Dalladay-Simpson, R. T. Howie,
P. López Ríos, E. Gregoryanz, C. J. Pickard and R. J. Needs,
Structure and metallicity of phase V of hydrogen, Phys. Rev. Lett.
120, 255701 (2018).
[ DOI |
http ]
|
|
[100]
|
S. Azadi and T. D. Kühne, Quantum Monte Carlo calculations of van
der Waals interactions between aromatic benzene rings, Phys. Rev. B
97, 205428 (2018).
[ DOI |
http ]
|
|
[101]
|
M. Danovich, D. A. Ruiz-Tijerina, R. J. Hunt, M. Szyniszewski, N. D. Drummond
and V. I. Fal'ko, Localized interlayer complexes in heterobilayer
transition metal dichalcogenides, Phys. Rev. B 97, 195452 (2018).
[ DOI |
http ]
|
|
[102]
|
R. O. Sharma, L. K. Saini and B. P. Bahuguna, Phase diagram of a
symmetric electron-hole bilayer system: a variational Monte Carlo study,
J. Phys. Condens. Mater. 30, 185404 (2018).
[ DOI |
http ]
|
|
[103]
|
P. López Ríos, A. Perali, R. J. Needs and D. Neilson, Evidence
from quantum Monte Carlo simulations of large-gap superfluidity and
BCS-BEC crossover in double electron-hole layers, Phys. Rev. Lett.
120, 177701 (2018).
[ DOI |
http ]
|
|
[104]
|
O. Witham, R. J. Hunt and N. D. Drummond, Stability of trions in coupled
quantum wells modeled by two-dimensional bilayers, Phys. Rev. B 97,
075424 (2018).
[ DOI |
http ]
|
|
[105]
|
V. Ashokan, R. Bala, K. Morawetz and K. N. Pathak, Dependence of
structure factor and correlation energy on the width of electron wires, Eur.
Phys. J. B 91, 29 (2018).
[ DOI |
http ]
|
|
[106]
|
P. E. Hoggan, Chapter fifteen - quantum Monte Carlo calculations for
industrial catalysts: Accurately evaluating the H2 dissociation reaction
barrier on Pt(111), in P. E. Hoggan, ed., Novel Electronic Structure
Theory: General Innovations and Strongly Correlated Systems, vol. 76 of
Adv. Quantum Chem., pp. 271 -- 278, Academic Press (2018).
[ DOI |
http ]
|
|
[107]
|
A. G. Green, G. Conduit and F. Krüger, Quantum order-by-disorder in
strongly correlated metals, Annu. Rev. Condens. Matter Phys. 9, 59
(2018).
[ DOI |
http ]
|
|
[108]
|
E. M. Isaac Moreira, B. G. A. Brito, J. Higino Damasceno, J. N.
Teixeira Rabelo, G.-Q. Hai and L. Cândido, Quantum Monte Carlo
study of the electron binding energies and aromaticity of small neutral and
charged boron clusters, J. Chem. Phys. 149, 214303 (2018).
[ DOI |
http ]
|
|
[109]
|
R. O. Sharma, L. K. Saini and B. P. Bahuguna, A variational Monte
Carlo study of different spin configurations of electron-hole bilayer, AIP
Conf. Proc. 1953, 040030 (2018).
[ DOI |
http ]
|
|
[110]
|
H. Hao, J. Shee, S. Upadhyay, C. Ataca, K. D. Jordan and B. M. Rubenstein,
Accurate predictions of electron binding energies of dipole-bound
anions via quantum Monte Carlo methods, J. Phys. Chem. Letters
9, 6185 (2018).
[ DOI |
http ]
|
|
[111]
|
A. Hou, X. Zhou, T. Wang and F. Wang, Fixed-node diffusion quantum
Monte Carlo method on dissociation energies and their trends for R-X
bonds (R=Me, Et, i-Pr, t-Bu), J. Phys. Chem. A 122, 5050
(2018).
[ DOI |
http ]
|
|
[112]
|
B. Brito, G.-Q. Hai and L. Cândido, Analysis of the ionization
potentials of small superalkali lithium clusters based on quantum Monte
Carlo simulations, Chem. Phys. Lett. 708, 54 (2018).
[ DOI |
http ]
|
|
[113]
|
R. O. Sharma, L. K. Saini and B. P. Bahuguna, Phase diagram of a
symmetric electron-hole bilayer system: a variational Monte Carlo study,
J. Phys. Condens. Mater. 30, 185404 (2018).
[ http ]
|
|
[114]
|
A. Zen, J. G. Brandenburg, J. Klimeš, A. Tkatchenko, D. Alfè and
A. Michaelides, Fast and accurate quantum Monte Carlo for molecular
crystals, Proc. Natl. Acad. Sci. U.S.A. 115, 1724 (2018).
[ DOI |
http ]
|
|
[115]
|
M. Barbone, A. R. P. Montblanch, D. M. Kara, C. Palacios-Berraquero, A. R.
Cadore, D. De Fazio, B. Pingault, E. Mostaani, H. Li, B. Chen, K. Watanabe,
T. Taniguchi, S. Tongay, G. Wang, A. C. Ferrari and M. Atatüre,
Charge-tuneable biexciton complexes in monolayer WSe2, Nat.
Commun. 9, 3721 (2018).
[ DOI |
http ]
|
|
[116]
|
S. Azadi, R. Singh and T. D. Kühne, Nuclear quantum effects induce
metallization of dense solid molecular hydrogen, J. Comp. Chem. 39,
262 (2017).
[ DOI |
http ]
|
|
[117]
|
E. Mostaani, M. Szyniszewski, C. H. Price, R. Maezono, M. Danovich, R. J. Hunt,
N. D. Drummond and V. I. Fal'ko, Diffusion quantum Monte Carlo
study of excitonic complexes in two-dimensional transition-metal
dichalcogenides, Phys. Rev. B 96, 075431 (2017).
[ DOI |
http ]
|
|
[118]
|
L. M. Schonenberg, P. C. Verpoort and G. J. Conduit, Effective-range
dependence of two-dimensional Fermi gases, Phys. Rev. A 96,
023619 (2017).
[ DOI |
http ]
|
|
[119]
|
K. Doblhoff-Dier, J. Meyer, P. E. Hoggan and G.-J. Kroes, Quantum Monte
Carlo calculations on a benchmark molecule-metal surface reaction:
H2+Cu(111), J. Chem. Theory Comput. 13, 3208 (2017).
[ DOI |
http ]
|
|
[120]
|
J. Trail, B. Monserrat, P. López Ríos, R. Maezono and R. J. Needs,
Quantum Monte Carlo study of the energetics of the rutile, anatase,
brookite, and columbite TiO2 polymorphs, Phys. Rev. B
95, 121108 (2017).
[ DOI |
http ]
|
|
[121]
|
M. Szyniszewski, E. Mostaani, N. D. Drummond and V. I. Fal'ko, Binding
energies of trions and biexcitons in two-dimensional semiconductors from
diffusion quantum Monte Carlo calculations, Phys. Rev. B 95,
081301 (2017).
[ DOI |
http ]
|
|
[122]
|
J. Hermann, D. Alfè and A. Tkatchenko, Nanoscale π-π stacked
molecules are bound by collective charge fluctuations, Nat. Commun.
8, 14052 (2017).
[ http ]
|
|
[123]
|
S. Azadi, N. D. Drummond and W. M. C. Foulkes, Nature of the
metallization transition in solid hydrogen, Phys. Rev. B 95, 035142
(2017).
[ DOI |
http ]
|
|
[124]
|
L. M. Schonenberg and G. J. Conduit, Effective-range dependence of
resonant Fermi gases, Phys. Rev. A 95, 013633 (2017).
[ DOI |
http ]
|
|
[125]
|
J. T. Krogel and P. R. C. Kent, Magnitude of pseudopotential localization
errors in fixed node diffusion quantum Monte Carlo, J. Chem. Phys.
146, 244101 (2017).
[ DOI |
http ]
|
|
[126]
|
Y. S. Al-Hamdani, M. Rossi, D. Alfè, T. Tsatsoulis, B. Ramberger, J. G.
Brandenburg, A. Zen, G. Kresse, A. Grüneis, A. Tkatchenko and
A. Michaelides, Properties of the water to boron nitride interaction:
From zero to two dimensions with benchmark accuracy, J. Chem. Phys.
147, 044710 (2017).
[ DOI |
http ]
|
|
[127]
|
T. Tsatsoulis, F. Hummel, D. Usvyat, M. Schütz, G. H. Booth, S. S. Binnie,
M. J. Gillan, D. Alfè, A. Michaelides and A. Grüneis, A
comparison between quantum chemistry and quantum Monte Carlo techniques
for the adsorption of water on the (001) LiH surface, J. Chem. Phys.
146, 204108 (2017).
[ DOI |
http ]
|
|
[128]
|
J. R. Trail and R. J. Needs, Shape and energy consistent pseudopotentials
for correlated electron systems, J. Chem. Phys. 146, 204107 (2017).
[ DOI |
http ]
|
|
[129]
|
B. G. A. Brito, G.-Q. Hai and L. Cândido, A quantum Monte Carlo
study of the structural and electronic properties of small cationic and
neutral lithium clusters, J. Chem. Phys. 146, 174306 (2017).
[ DOI |
http ]
|
|
[130]
|
Y. S. Al-Hamdani, D. Alfè and A. Michaelides, How strongly do
hydrogen and water molecules stick to carbon nanomaterials?, J. Chem. Phys.
146, 094701 (2017).
[ DOI |
http ]
|
|
[131]
|
H.-W. Lee, C.-M. Chang and C.-R. Hsing, Puzzle of magnetic moments of
Ni clusters revisited using quantum Monte Carlo method, J. Chem. Phys.
146, 084313 (2017).
[ DOI |
http ]
|
|
[132]
|
S. Azadi and T. D. Kühne, High-pressure hydrogen sulfide by diffusion
quantum Monte Carlo, J. Chem. Phys. 146, 084503 (2017).
[ DOI |
http ]
|
|
[133]
|
K. Saritas and J. C. Grossman, Accurate isomerization enthalpy and
investigation of the errors in density functional theory for
dihydroazulene/vinylheptafulvene photochromism using diffusion Monte
Carlo, J. Phys. Chem. C 121, 26677 (2017).
[ DOI |
http ]
|
|
[134]
|
B. Vlaisavljevich, J. Huck, Z. Hulvey, K. Lee, J. A. Mason, J. B. Neaton, J. R.
Long, C. M. Brown, D. Alfè, A. Michaelides and B. Smit, Performance
of van der Waals corrected functionals for guest adsorption in the
M2(dobdc) metal-organic frameworks, J. Phys. Chem. A 121,
4139 (2017).
[ DOI |
http ]
|
|
[135]
|
K. Saritas, T. Mueller, L. Wagner and J. C. Grossman, Investigation of a
quantum Monte Carlo protocol to achieve high accuracy and high-throughput
materials formation energies, J. Chem. Theory Comput. 13, 1943
(2017).
[ DOI |
http ]
|
|
[136]
|
K. Hongo and R. Maezono, A computational scheme to evaluate Hamaker
constants of molecules with practical size and anisotropy, J. Chem. Theory
Comput. 13, 5217 (2017).
[ DOI |
http ]
|
|
[137]
|
X. Zhou and F. Wang, Barrier heights of hydrogen-transfer reactions with
diffusion quantum Monte Carlo method, J. Comp. Chem. 38, 798
(2017).
[ DOI |
http ]
|
|
[138]
|
S. Nasiri and M. Zahedi, Coupled cluster and quantum Monte-Carlo
potential energy curves of the ground state of Be2 and Be2+
molecules, Comput. Theor. Chem. 1112, 27 (2017).
[ DOI |
http ]
|
|
[139]
|
S. Nasiri and M. Zahedi, A benchmark study of Li2+,
Li2-, LiH+ and LiH -: Quantum Monte-Carlo and
coupled-cluster computations, Comput. Theor. Chem. 1114, 106
(2017).
[ DOI |
http ]
|
|
[140]
|
T. Ichibha, Z. Hou, K. Hongo and R. Maezono, New insight into the ground
state of FePc: A diffusion Monte Carlo study, Sci. Rep. 7,
2011 (2017).
[ DOI |
http ]
|
|
[141]
|
R. O. Sharma, L. K. Saini and B. P. Bahuguna, Diffusion Monte Carlo
study of excitons and biexcitons in a mass-asymmetric electron-hole bilayer,
Phys. Chem. Chem. Phys. 19, 20778 (2017).
[ DOI |
http ]
|
|
[142]
|
J. Chen, A. Zen, J. G. Brandenburg, D. Alfè and A. Michaelides,
Evidence for stable square ice from quantum Monte Carlo, Phys.
Rev. B 94, 220102 (2016).
[ DOI |
http ]
|
|
[143]
|
R. O. Sharma, L. K. Saini and B. P. Bahuguna, Ground state properties of
electron-hole bilayer: Mass-asymmetric effect, Phys. Rev. B 94,
205435 (2016).
[ DOI |
http ]
|
|
[144]
|
N. D. Drummond, J. R. Trail and R. J. Needs, Trail-Needs
pseudopotentials in quantum Monte Carlo calculations with plane-wave/blip
basis sets, Phys. Rev. B 94, 165170 (2016).
[ DOI |
http ]
|
|
[145]
|
G. G. Spink, P. López Ríos, N. D. Drummond and R. J. Needs, Trion
formation in a two-dimensional hole-doped electron gas, Phys. Rev. B
94, 041410 (2016).
[ DOI |
http ]
|
|
[146]
|
T. M. Whitehead, M. H. Michael and G. J. Conduit, Jastrow correlation
factor for periodic systems, Phys. Rev. B 94, 035157 (2016).
[ DOI |
http ]
|
|
[147]
|
A. Zen, S. Sorella, M. J. Gillan, A. Michaelides and D. Alfè, Boosting
the accuracy and speed of quantum Monte Carlo: Size consistency and time
step, Phys. Rev. B 93, 241118 (2016).
[ DOI |
http ]
|
|
[148]
|
T. M. Whitehead, L. M. Schonenberg, N. Kongsuwan, R. J. Needs and G. J.
Conduit, Pseudopotential for the two-dimensional contact interaction,
Phys. Rev. A 93, 042702 (2016).
[ DOI |
http ]
|
|
[149]
|
R. Nazarov, L. Shulenburger, M. Morales and R. Q. Hood, Benchmarking the
pseudopotential and fixed-node approximations in diffusion Monte Carlo
calculations of molecules and solids, Phys. Rev. B 93, 094111
(2016).
[ DOI |
http ]
|
|
[150]
|
T. M. Whitehead and G. J. Conduit, Pseudopotentials for an ultracold
dipolar gas, Phys. Rev. A 93, 022706 (2016).
[ DOI |
http ]
|
|
[151]
|
A. D. Powell and R. Dawes, Calculating potential energy curves with
fixed-node diffusion Monte Carlo: CO and N2, J. Chem. Phys.
145, 224308 (2016).
[ DOI |
http ]
|
|
[152]
|
S. Azadi and R. E. Cohen, Low-pressure phase diagram of crystalline
benzene from quantum Monte Carlo, J. Chem. Phys. 145, 064501
(2016).
[ DOI |
http ]
|
|
[153]
|
A. Zen, L. M. Roch, S. J. Cox, X. L. Hu, S. Sorella, D. Alfè and
A. Michaelides, Toward accurate adsorption energetics on clay
surfaces, J. Phys. Chem. C 120, 26402 (2016).
[ DOI |
http ]
|
|
[154]
|
K. Doblhoff-Dier, J. Meyer, P. E. Hoggan, G.-J. Kroes and L. K. Wagner,
Diffusion Monte Carlo for accurate dissociation energies of 3d
transition metal containing molecules, J. Chem. Theory Comput. 12,
2583 (2016).
[ DOI |
http ]
|
|
[155]
|
J. Higino Damasceno, J. N. Teixeira Rabelo and L. Cândido, Electron
correlation effects in all-metal aromatic clusters: A quantum Monte Carlo
study, Inorg. Chem. 55, 7442 (2016).
[ DOI |
http ]
|
|
[156]
|
N. L. Moreira, B. G. A. Brito, J. N. T. Rabelo and L. Cândido,
Quantum Monte Carlo study of the energetics of small hydrogenated
and fluoride lithium clusters, J. Comp. Chem. 37, 1531 (2016).
[ DOI |
http ]
|
|
[157]
|
S. A. Ekong and D. A. Oyegoke, QMC calculations of total energy and
bond length of some polyatomic organic molecules, International Letters of
Chemistry, Physics and Astronomy 64, 63 (2016).
|
|
[158]
|
E. Mostaani, B. Monserrat, N. D. Drummond and C. J. Lambert,
Quasiparticle and excitonic gaps of one-dimensional carbon chains,
Phys. Chem. Chem. Phys. 18, 14810 (2016).
[ DOI |
http ]
|
|
[159]
|
S. A. Ekong, V. A. Akpan and O. Ebomwonyi, DMC and VMC calculations
of the electric dipole moment and the ground-state total energy of hydrazine
molecule using CASINO-code, Int. Lett. of Chem., Phys. and Astron.
59, 106 (2015).
[ DOI ]
|
|
[160]
|
E. Mostaani, N. D. Drummond and V. I. Fal'ko, Quantum Monte Carlo
calculation of the binding energy of bilayer graphene, Phys. Rev. Lett.
115, 115501 (2015).
[ DOI |
http ]
|
|
[161]
|
J. H. Lloyd-Williams, R. J. Needs and G. J. Conduit, Pseudopotential for
the electron-electron interaction, Phys. Rev. B 92, 075106 (2015).
[ DOI |
http ]
|
|
[162]
|
N. D. Drummond, B. Monserrat, J. H. Lloyd-Williams, P. López Ríos, C. J.
Pickard and R. J. Needs, Quantum Monte Carlo study of the phase
diagram of solid molecular hydrogen at extreme pressures, Nat. Commun.
6, 7794 (2015).
[ http ]
|
|
[163]
|
B. Ganchev, N. Drummond, I. Aleiner and V. Fal'ko, Three-particle
complexes in two-dimensional semiconductors, Phys. Rev. Lett. 114,
107401 (2015).
[ DOI |
http ]
|
|
[164]
|
S. Azadi and R. E. Cohen, Chemical accuracy from quantum Monte Carlo
for the benzene dimer, J. Chem. Phys. 143, 104301 (2015).
[ DOI |
http ]
|
|
[165]
|
M. J. Gillan, D. Alfè and F. R. Manby, Energy benchmarks for
methane-water systems from quantum Monte Carlo and second-order
Møller-Plesset calculations, J. Chem. Phys. 143, 102812
(2015).
[ DOI |
http ]
|
|
[166]
|
S. Azadi and W. M. C. Foulkes, Systematic study of finite-size effects in
quantum Monte Carlo calculations of real metallic systems, J. Chem.
Phys. 143, 102807 (2015).
[ DOI |
http ]
|
|
[167]
|
Y. S. Al-Hamdani, M. Ma, D. Alfè, O. A. von Lilienfeld and A. Michaelides,
Communication: Water on hexagonal boron nitride from diffusion Monte
Carlo, J. Chem. Phys. 142, 181101 (2015).
[ DOI |
http ]
|
|
[168]
|
K. Hongo, M. A. Watson, T. Iitaka, A. Aspuru-Guzik and R. Maezono,
Diffusion Monte Carlo study of para-diiodobenzene polymorphism
revisited, J. Chem. Theory Comput. 11, 907 (2015).
[ DOI |
http ]
|
|
[169]
|
W. D. Parker, C. Umrigar, D. Alfè, F. Petruzielo, R. G. Hennig and J. W.
Wilkins, Comparison of polynomial approximations to speed up
planewave-based quantum Monte Carlo calculations, J. Comput. Phys.
287, 77 (2015).
[ DOI |
http ]
|
|
[170]
|
S. Nasiri and M. Zahedi, Accurate potential energy curves of Li2 and
LiH: A quantum Monte-Carlo (QMC) study, Chem. Phys. Lett.
634, 101 (2015).
[ DOI |
http ]
|
|
[171]
|
S. A. Ekong, V. A. Akpan and D. A. Oyegoke, Closed-shell variational
quantum Monte Carlo simulation for the electric dipole moment calculation
of hydrazine molecule using CASINO code, Nigeria Journal of Pure and
Applied Physics 6, 1 (2015).
|
|
[172]
|
S. A. Ekong, M. T. Oloye and D. A. Oyegoke, Ground-state energy
calculation of helium atom using quantum Monte Carlo CASINO-code,
Advances in Physics Theories and Applications 46 (2015).
|
|
[173]
|
M. O. Atambo, N. W. Makau, G. O. Amolo and R. Maezono, QMC and phonon
study of super-hard cubic boron carbon nitride, Materials Research Express
2, 105902 (2015).
[ http ]
|
|
[174]
|
J. Higino Damasceno, J. N. Teixeira Rabelo and L. Cândido, A quantum
Monte Carlo study on electron correlation effects in small aluminum
hydride clusters, New J. Chem. 39, 2195 (2015).
[ DOI |
http ]
|
|
[175]
|
W. W. Tipton, N. D. Drummond and R. G. Hennig, Importance of
high-angular-momentum channels in pseudopotentials for quantum Monte
Carlo, Phys. Rev. B 90, 125110 (2014).
[ DOI |
http ]
|
|
[176]
|
P. O. Bugnion, P. López Ríos, R. J. Needs and G. J. Conduit,
High-fidelity pseudopotentials for the contact interaction, Phys. Rev.
A 90, 033626 (2014).
[ DOI |
http ]
|
|
[177]
|
N. S. Blunt, T. W. Rogers, J. S. Spencer and W. M. C. Foulkes,
Density-matrix quantum Monte Carlo method 89, 245124
(2014).
[ DOI ]
|
|
[178]
|
P.-F. Loos, Generalized local-density approximation and one-dimensional
finite uniform electron gases, Phys. Rev. A 89, 052523 (2014).
[ DOI |
http ]
|
|
[179]
|
S. Azadi, B. Monserrat, W. M. C. Foulkes and R. J. Needs, Dissociation of
high-pressure solid molecular hydrogen: A quantum Monte Carlo and
anharmonic vibrational study, Phys. Rev. Lett. 112, 165501 (2014).
[ DOI |
http ]
|
|
[180]
|
Y. Yamada, Y. Kita, M. Tachikawa, M. D. Towler and R. J. Needs, Quantum
Monte Carlo and high-level ab initio molecular orbital investigation of
dissociation channels of the positronic alkali-metal hydrides, [XH;e+]
(X=Li, Na, and K), Eur. Phys. J. D 68, 63 (2014).
[ DOI |
http ]
|
|
[181]
|
G. L. Weerasinghe, P. Ríos López and R. J. Needs, Compression
algorithm for multideterminant wave functions, Phys. Rev. E 89,
023304 (2014).
[ DOI |
http ]
|
|
[182]
|
A. J. Misquitta, R. Maezono, N. D. Drummond, A. J. Stone and R. J. Needs,
Anomalous nonadditive dispersion interactions in systems of three
one-dimensional wires, Phys. Rev. B 89, 045140 (2014).
[ DOI |
http ]
|
|
[183]
|
P. Hoggan and A. Bouferguene, Chapter 5 - relative advantages of quantum
Monte Carlo simulation for changing electron correlation: Co reactions on
copper and platinum catalysts, in P. Hoggan, ed., Proceedings of MEST
2012: Electronic structure methods with applications to experimental
chemistry, vol. 68 of Adv. Quantum Chem., pp. 89 -- 103, Academic
Press (2014).
[ DOI |
http ]
|
|
[184]
|
D. Quigley, D. Alfè and B. Slater, Communication: On the stability of
ice 0, ice i, and Ih, J. Chem. Phys. 141, 161102 (2014).
[ DOI |
http ]
|
|
[185]
|
Y. S. Al-Hamdani, D. Alfè, O. A. von Lilienfeld and A. Michaelides,
Water on BN doped benzene: A hard test for exchange-correlation
functionals and the impact of exact exchange on weak binding, J. Chem. Phys.
141, 18C530 (2014).
[ DOI |
http ]
|
|
[186]
|
J. Chen, X. Ren, X.-Z. Li, D. Alfè and E. Wang, On the
room-temperature phase diagram of high pressure hydrogen: An ab initio
molecular dynamics perspective and a diffusion Monte Carlo study, J.
Chem. Phys. 141, 024501 (2014).
[ DOI |
http ]
|
|
[187]
|
D. Alfè, A. P. Bartók, G. Csányi and M. J. Gillan, Analyzing
the errors of DFT approximations for compressed water systems, J. Chem.
Phys. 141, 014104 (2014).
[ DOI |
http ]
|
|
[188]
|
S. J. Cox, M. D. Towler, D. Alfè and A. Michaelides, Benchmarking the
performance of density functional theory and point charge force fields in
their description of sI methane hydrate against diffusion Monte Carlo,
J. Chem. Phys. 140, 174703 (2014).
[ DOI |
http ]
|
|
[189]
|
P.-F. Loos, C. J. Ball and P. M. W. Gill, Uniform electron gases. II.
The generalized local density approximation in one dimension, J. Chem.
Phys. 140, 18A524 (2014).
[ DOI |
http ]
|
|
[190]
|
A. Ambrosetti, D. Alfè, R. A. DiStasio and A. Tkatchenko, Hard
numbers for large molecules: Toward exact energetics for supramolecular
systems, J. Phys. Chem. Letters 5, 849 (2014).
[ DOI |
http ]
|
|
[191]
|
J. R. Trail and R. J. Needs, Comparison of smooth Hartree-Fock
pseudopotentials, J. Chem. Theory Comput. 10, 2049 (2014).
[ DOI |
http ]
|
|
[192]
|
P. E. Hoggan and A. Bouferguène, Quantum Monte Carlo for
activated reactions at solid surfaces: Time well spent on stretched bonds,
Int. J. Quantum Chem. 114, 1150 (2014).
[ DOI |
http ]
|
|
[193]
|
O. Ebomwonyi, E. E. Enukpere, B. E. Iyorzor and M. I. Babalola,
Variational Monte Carlo and diffusion Monte Carlo studies of
the 1st and 2nd ionization energies of H2, Nig. Journal of App. Sc.
32, 87 (2014).
|
|
[194]
|
B. Brito, L. Cândido, J. T. Rabelo and G.-Q. Hai, Binding energies of
small lithium clusters: A comparison of different theoretical calculations,
Chem. Phys. Lett. 616-617, 212 (2014).
[ DOI |
http ]
|
|
[195]
|
C.-R. Hsing, C. Cheng, J.-P. Chou, C.-M. Chang and C.-M. Wei, Van der
Waals interaction in a boron nitride bilayer, New J. Phys. 16,
113015 (2014).
[ http ]
|
|
[196]
|
B. G. A. Brito, G.-Q. Hai, J. N. Teixeira Rabelo and L. Cândido, A
quantum Monte Carlo study on electron correlation in all-metal aromatic
clusters MAl4+ (M=Li Na K Rb Cu Ag and Au), Phys.
Chem. Chem. Phys. 16, 8639 (2014).
[ DOI |
http ]
|
|
[197]
|
C. R. Hsing, P. López Ríos, R. J. Needs and C. M. Wei, Quantum
Monte Carlo studies of 13-atom simple metallic clusters, Phys. Rev. B
88, 165412 (2013).
[ DOI |
http ]
|
|
[198]
|
G. G. Spink, R. J. Needs and N. D. Drummond, Quantum Monte Carlo
study of the three-dimensional spin-polarized homogeneous electron gas,
Phys. Rev. B 88, 085121 (2013).
[ DOI |
http ]
|
|
[199]
|
N. D. Drummond and R. J. Needs, Quantum Monte Carlo calculation of
the Fermi liquid parameters of the two-dimensional homogeneous electron
gas, Phys. Rev. B 88, 035133 (2013).
[ DOI |
http ]
|
|
[200]
|
S. Azadi and W. M. C. Foulkes, Fate of density functional theory in the
study of high-pressure solid hydrogen, Phys. Rev. B 88, 014115
(2013).
[ DOI |
http ]
|
|
[201]
|
P. O. Bugnion and G. J. Conduit, Ferromagnetic spin correlations in a
few-fermion system, Phys. Rev. A 87, 060502 (2013).
[ DOI |
http ]
|
|
[202]
|
R. Maezono, P. López Ríos, T. Ogawa and R. J. Needs, Excitons and
biexcitons in symmetric electron-hole bilayers, Phys. Rev. Lett.
110, 216407 (2013).
[ DOI |
http ]
|
|
[203]
|
A. Droghetti, D. Alfè and S. Sanvito, Ground state of a spin-crossover
molecule calculated by diffusion Monte Carlo, Phys. Rev. B 87,
205114 (2013).
[ DOI |
http ]
|
|
[204]
|
C. W. von Keyserlingk and G. J. Conduit, Itinerant ferromagnetism with
finite-ranged interactions, Phys. Rev. B 87, 184424 (2013).
[ DOI |
http ]
|
|
[205]
|
G. J. Conduit, Quantum Monte Carlo study of the two-dimensional
ferromagnet, Phys. Rev. B 87, 184414 (2013).
[ DOI |
http ]
|
|
[206]
|
N. D. Drummond and R. J. Needs, Diffusion quantum Monte Carlo
calculation of the quasiparticle effective mass of the two-dimensional
homogeneous electron gas, Phys. Rev. B 87, 045131 (2013).
[ DOI |
http ]
|
|
[207]
|
M. Bauer, J. Keeling, M. M. Parish, P. López Ríos and P. B. Littlewood,
Optical recombination of biexcitons in semiconductors, Phys. Rev. B
87, 035302 (2013).
[ DOI |
http ]
|
|
[208]
|
M. J. Gillan, D. Alfè, A. P. Bartók and G. Csányi,
First-principles energetics of water clusters and ice: A many-body
analysis, J. Chem. Phys. 139, 244504 (2013).
[ DOI |
http ]
|
|
[209]
|
B. Santra, J. Klimeš, A. Tkatchenko, D. Alfè, B. Slater,
A. Michaelides, R. Car and M. Scheffler, On the accuracy of van der
Waals inclusive density-functional theory exchange-correlation functionals
for ice at ambient and high pressures, J. Chem. Phys. 139, 154702
(2013).
[ DOI |
http ]
|
|
[210]
|
J. R. Trail and R. J. Needs, Pseudopotentials for correlated electron
systems, J. Chem. Phys. 139, 014101 (2013).
[ DOI |
http ]
|
|
[211]
|
D. Alfè, A. P. Bartók, G. Csányi and M. J. Gillan,
Communication: Energy benchmarking with quantum Monte Carlo for
water nano-droplets and bulk liquid water, J. Chem. Phys. 138,
221102 (2013).
[ DOI |
http ]
|
|
[212]
|
P.-F. Loos and P. M. W. Gill, Uniform electron gases. I. Electrons on
a ring, J. Chem. Phys. 138, 164124 (2013).
[ DOI |
http ]
|
|
[213]
|
M. H. Kolodrubetz, J. S. Spencer, B. K. Clark and W. M. Foulkes, The
effect of quantization on the full configuration interaction quantum Monte
Carlo sign problem, J. Chem. Phys. 138, 024110 (2013).
[ DOI |
http ]
|
|
[214]
|
Z. D. Pozun, X. Su and K. D. Jordan, Establishing the ground state of the
disjoint diradical tetramethyleneethane with quantum Monte Carlo, J. Am.
Chem. Soc. 135, 13862 (2013).
[ DOI |
http ]
|
|
[215]
|
K. Hongo, N. T. Cuong and R. Maezono, The importance of electron
correlation on stacking interaction of adenine-thymine base-pair step in
b-DNA: A quantum Monte Carlo study, J. Chem. Theory Comput.
9, 1081 (2013).
[ DOI |
http ]
|
|
[216]
|
J. Xu, M. J. Deible, K. A. Peterson and K. D. Jordan, Correlation
consistent gaussian basis sets for H, B-Ne with Dirac-Fock AREP
pseudopotentials: Applications in quantum Monte Carlo calculations, J.
Chem. Theory Comput. 9, 2170 (2013).
[ DOI |
http ]
|
|
[217]
|
O. Ebomwonyi, E. E. Enukpere and O. E. Osunkwor, A quantum Monte
Carlo calculation of the ground state energy for the hydrogen molecule
using the CASINO code, Int. J. Sci. Eng. Res. 4, 890 (2013).
|
|
[218]
|
E. Ebomwonyi, I. E. B. Enukpere and E. Emmanuel, One-electron atom/ions
and two-electron atoms/ions: A QMC study, Advances in Physics Theories and
Applications 24 (2013).
|
|
[219]
|
B. Brito, G.-Q. Hai and L. Cândido, Correlation effects on
aromaticity of Be32- cluster: A quantum Monte Carlo study,
Chem. Phys. Lett. 586, 108 (2013).
[ DOI |
http ]
|
|
[220]
|
S. Azadi, W. M. C. Foulkes and T. D. Kühne, Quantum Monte Carlo
study of high pressure solid molecular hydrogen, New J. Phys. 15,
113005 (2013).
[ http ]
|
|
[221]
|
P. López Ríos, P. Seth, N. D. Drummond and R. J. Needs, Framework
for constructing generic Jastrow correlation factors, Phys. Rev. E
86, 036703 (2012).
[ DOI |
http ]
|
|
[222]
|
C. N. M. Ouma, M. Z. Mapelu, N. W. Makau, G. O. Amolo and R. Maezono,
Quantum Monte Carlo study of pressure-induced B3-B1 phase
transition in GaAs, Phys. Rev. B 86, 104115 (2012).
[ DOI |
http ]
|
|
[223]
|
L. Cândido, J. N. T. Rabelo, J. L. F. Da Silva and G.-Q. Hai, Quantum
Monte Carlo study of small aluminum clusters Aln (n=2-13),
Phys. Rev. B 85, 245404 (2012).
[ DOI |
http ]
|
|
[224]
|
K. A. Schwarz, R. Sundararaman, K. Letchworth-Weaver, T. A. Arias and R. G.
Hennig, Framework for solvation in quantum Monte Carlo, Phys. Rev.
B 85, 201102 (2012).
[ DOI |
http ]
|
|
[225]
|
R. Q. Hood, P. R. C. Kent and F. A. Reboredo, Diffusion quantum Monte
Carlo study of the equation of state and point defects in aluminum, Phys.
Rev. B 85, 134109 (2012).
[ DOI |
http ]
|
|
[226]
|
Y. Kita and M. Tachikawa, Quantum Monte Carlo study of the binding of
a positron to polar molecules, in S. Tanaka, S. M. Rothstein and W. A.
Lester, eds., Advances in Quantum Monte Carlo, pp. 157 -- 173
(2012).
|
|
[227]
|
H.-r. Li, X.-l. Cheng and H. Zhang, Diffusion Monte Carlo study of
bond dissociation energies for BH2, B(OH)2, BCl2, and
BCl, Chin. J. Chem. Phys. 25, 65 (2012).
[ DOI |
http ]
|
|
[228]
|
M. Abbasnejad, E. Shojaee, M. R. Mohammadizadeh, M. Alaei and R. Maezono,
Quantum Monte Carlo study of high-pressure cubic TiO2,
Appl. Phys. Lett. 100, 261902 (2012).
[ DOI |
http ]
|
|
[229]
|
M. J. Gillan, F. R. Manby, M. D. Towler and D. Alfè, Assessing the
accuracy of quantum Monte Carlo and density functional theory for
energetics of small water clusters, J. Chem. Phys. 136, 244105
(2012).
[ DOI |
http ]
|
|
[230]
|
J. S. Spencer, N. S. Blunt and W. M. Foulkes, The sign problem and
population dynamics in the full configuration interaction quantum Monte
Carlo method, J. Chem. Phys. 136, 054110 (2012).
[ DOI |
http ]
|
|
[231]
|
A. Tkatchenko, D. Alfè and K. S. Kim, First-principles modeling of
non-covalent interactions in supramolecular systems: The role of many-body
effects, J. Chem. Theory Comput. 8, 4317 (2012).
[ DOI |
http ]
|
|
[232]
|
P. E. Hoggan, Quantum Monte Carlo simulation of carbon monoxide
reactivity when adsorbed at metal and oxide catalyst surfaces: Trial
wave-functions with exponential type basis and quasi-exact three-body
correlation, Int. J. Quantum Chem. 113, 277 (2012).
[ DOI |
http ]
|
|
[233]
|
Y. Uejima and R. Maezono, Gpgpu for orbital function evaluation with a
new updating scheme, J. Comp. Chem. 34, 83 (2012).
[ DOI |
http ]
|
|
[234]
|
C. R. Hsing, C. M. Wei and M. Y. Chou, Quantum Monte Carlo
investigations of adsorption energetics on graphene, J. Phys. Condens.
Mater. 24, 395002 (2012).
[ http ]
|
|
[235]
|
O. Karalti, D. Alfè, M. J. Gillan and K. D. Jordan, Adsorption of a
water molecule on the MgO(100) surface as described by cluster and slab
models, Phys. Chem. Chem. Phys. 14, 7846 (2012).
[ DOI |
http ]
|
|
[236]
|
F. Marsusi, J. Sabbaghzadeh and N. D. Drummond, Comparison of quantum
Monte Carlo with time-dependent and static density-functional theory
calculations of diamondoid excitation energies and stokes shifts, Phys. Rev.
B 84, 245315 (2011).
[ DOI |
http ]
|
|
[237]
|
N. D. Drummond, P. López Ríos, R. J. Needs and C. J. Pickard,
Quantum Monte Carlo study of a positron in an electron gas, Phys.
Rev. Lett. 107, 207402 (2011).
[ DOI |
http ]
|
|
[238]
|
B. Santra, J. Klimeš, D. Alfè, A. Tkatchenko, B. Slater, A. Michaelides,
R. Car and M. Scheffler, Hydrogen bonds and van der Waals forces in
ice at ambient and high pressures, Phys. Rev. Lett. 107, 185701
(2011).
[ DOI |
http ]
|
|
[239]
|
J. Ma, A. Michaelides, D. Alfè, L. Schimka, G. Kresse and E. Wang,
Adsorption and diffusion of water on graphene from first principles,
Phys. Rev. B 84, 033402 (2011).
[ DOI |
http ]
|
|
[240]
|
R. M. Lee, G. J. Conduit, N. Nemec, P. López Ríos and N. D. Drummond,
Strategies for improving the efficiency of quantum Monte Carlo
calculations, Phys. Rev. E 83, 066706 (2011).
[ DOI |
http ]
|
|
[241]
|
R. M. Lee and N. D. Drummond, Ground-state properties of the
one-dimensional electron liquid, Phys. Rev. B 83, 245114 (2011).
[ DOI |
http ]
|
|
[242]
|
N. D. Drummond, N. R. Cooper, R. J. Needs and G. V. Shlyapnikov, Quantum
Monte Carlo calculation of the zero-temperature phase diagram of the
two-component fermionic hard-core gas in two dimensions, Phys. Rev. B
83, 195429 (2011).
[ DOI |
http ]
|
|
[243]
|
M. J. Gillan, M. D. Towler and D. Alfè, Petascale computing opens new
vistas for quantum Monte Carlo, Wiley (2011).
[ .pdf ]
|
|
[244]
|
M. D. Towler, Quantum Monte Carlo, or, how to solve the many-particle
Schrödinger equation accurately whilst retaining favourable scaling with
system size, Wiley (2011).
[ .pdf ]
|
|
[245]
|
Y. Kita, R. Maezono, M. Tachikawa, M. D. Towler and R. J. Needs, Ab
initio quantum Monte Carlo study of the binding of a positron to
alkali-metal hydrides, J. Chem. Phys. 135, 054108 (2011).
[ DOI |
http ]
|
|
[246]
|
J. Ma, A. Michaelides and D. Alfè, Binding of hydrogen on benzene,
coronene, and graphene from quantum Monte Carlo calculations, J. Chem.
Phys. 134, 134701 (2011).
[ DOI |
http ]
|
|
[247]
|
E. Rezabal, J. Gauss, J. M. Matxain, R. Berger, M. Diefenbach and M. C.
Holthausen, Quantum chemical assessment of the binding energy of
CuO+, J. Chem. Phys. 134, 064304 (2011).
[ DOI |
http ]
|
|
[248]
|
M. Korth, S. Grimme and M. D. Towler, The lithium-thiophene riddle
revisited, J. Phys. Chem. A 115, 11734 (2011).
[ DOI |
http ]
|
|
[249]
|
Y. Uejima, T. Terashima and R. Maezono, Acceleration of a QM/MM-QMC
simulation using GPU, J. Comp. Chem. 32, 2264 (2011).
[ DOI |
http ]
|
|
[250]
|
K. Hongo and R. Maezono, Quantum Monte Carlo simulations with
RANLUX random number generator, Prog. Nucl. Sci. and Tech. 2, 51
(2011).
[ DOI |
http ]
|
|
[251]
|
A. M. Teweldeberhan, J. L. Dubois and S. A. Bonev, High-pressure phases
of calcium: Density-functional theory and diffusion quantum Monte Carlo
approach, Phys. Rev. Lett. 105, 235503 (2010).
[ DOI |
http ]
|
|
[252]
|
R. Cherian, C. Gerard, P. Mahadevan, N. T. Cuong and R. Maezono, Size
dependence of the bulk modulus of semiconductor nanocrystals from
first-principles calculations, Phys. Rev. B 82, 235321 (2010).
[ DOI |
http ]
|
|
[253]
|
Y. X. E. Silvano de Araujo, G.A Mansoori and P. B. de Araujoa, Diamondoid
molecules behavior prediction by ab initio methods, Physics Express
1, 67 (2010).
|
|
[254]
|
R. Maezono, N. D. Drummond, A. Ma and R. J. Needs, Diamond to
β-tin phase transition in Si within diffusion quantum Monte
Carlo, Phys. Rev. B 82, 184108 (2010).
[ DOI |
http ]
|
|
[255]
|
S. J. Binnie, S. J. Nolan, N. D. Drummond, D. Alfè, N. L. Allan, F. R. Manby
and M. J. Gillan, Bulk and surface energetics of crystalline lithium
hydride: Benchmarks from quantum Monte Carlo and quantum chemistry,
Phys. Rev. B 82, 165431 (2010).
[ DOI |
http ]
|
|
[256]
|
R. Gaudoin and J. M. Pitarke, Efficient method for the quantum Monte
Carlo evaluation of the static density response function of a many-electron
system, Phys. Rev. B 81, 245116 (2010).
[ DOI |
http ]
|
|
[257]
|
M. Bajdich, M. L. Tiago, R. Q. Hood, P. R. C. Kent and F. A. Reboredo,
Systematic reduction of sign errors in many-body calculations of atoms
and molecules, Phys. Rev. Lett. 104, 193001 (2010).
[ DOI |
http ]
|
|
[258]
|
K. P. Esler, R. E. Cohen, B. Militzer, J. Kim, R. J. Needs and M. D. Towler,
Fundamental high-pressure calibration from all-electron quantum Monte
Carlo calculations, Phys. Rev. Lett. 104, 185702 (2010).
[ DOI |
http ]
|
|
[259]
|
A. J. Morris, P. López Ríos and R. J. Needs, Ultracold atoms at
unitarity within quantum Monte Carlo methods, Phys. Rev. A 81,
033619 (2010).
[ DOI |
http ]
|
|
[260]
|
N. Nemec, Diffusion Monte Carlo: Exponential scaling of computational
cost for large systems, Phys. Rev. B 81, 035119 (2010).
[ DOI |
http ]
|
|
[261]
|
Y. Kita, M. Tachikawa, N. D. Drummond and R. J. Needs, A variational
Monte Carlo study of positronic compounds using inhomogeneous backflow
transformations, Chem. Lett. 39, 1136 (2010).
[ DOI |
http ]
|
|
[262]
|
J. R. Trail and R. Maezono, Optimum and efficient sampling for
variational quantum Monte Carlo, J. Chem. Phys. 133, 174120
(2010).
[ DOI |
http ]
|
|
[263]
|
N. Nemec, M. D. Towler and R. J. Needs, Benchmark all-electron ab initio
quantum Monte Carlo calculations for small molecules, J. Chem. Phys.
132, 034111 (2010).
[ DOI |
http ]
|
|
[264]
|
K. Hongo, M. A. Watson, R. S. Sánchez-Carrera, T. Iitaka and
A. Aspuru-Guzik, Failure of conventional density functionals for the
prediction of molecular crystal polymorphism: A quantum Monte Carlo
study, J. Phys. Chem. Letters 1, 1789 (2010).
[ DOI |
http ]
|
|
[265]
|
J. Xu and K. D. Jordan, Application of the diffusion Monte Carlo
method to the binding of excess electrons to water clusters, J. Phys. Chem.
A 114, 1364 (2010).
[ DOI |
http ]
|
|
[266]
|
X. Jiang, X. Cheng, G. Chen and H. Zhang, Diffusion Monte Carlo study
of the hydrogen molecules adsorbed on C4H3Li, Int. J.
Quantum Chem. 112, 2627 (2010).
[ DOI |
http ]
|
|
[267]
|
K. Hongo and R. Maezono, A benchmark quantum Monte Carlo study of the
ground state chromium dimer, Int. J. Quantum Chem. 112, 1243
(2010).
[ DOI |
http ]
|
|
[268]
|
H. Zhang, X.-L. Cheng and S. Chiesa, Quantum Monte Carlo calculations
of bond dissociation energies for some nitro and amino molecules, Int. J.
Quantum Chem. 111, 4452 (2010).
[ DOI |
http ]
|
|
[269]
|
W. D. Parker, J. W. Wilkins and R. G. Hennig, Accuracy of quantum Monte
Carlo methods for point defects in solids, Phys. Status Solidi (b)
248, 267 (2010).
[ DOI |
http ]
|
|
[270]
|
K. Hongo, R. Maezono and K. Miura, Random number generators tested on
quantum Monte Carlo simulations, J. Comp. Chem. 31, 2186
(2010).
[ DOI |
http ]
|
|
[271]
|
D. Alfe, Iron at Earth's core conditions from first principles
calculations, Rev. Min. Geochem. 71, 337 (2010).
|
|
[272]
|
A. Badinski, P. D. Haynes, J. R. Trail and R. J. Needs, Methods for
calculating forces within quantum Monte Carlo simulations, J. Phys.
Condens. Mater. 22, 074202 (2010).
[ http ]
|
|
[273]
|
I. G. Gurtubay, R. Gaudoin and J. M. Pitarke, Benchmark quantum Monte
Carlo calculations of the ground-state kinetic, interaction and total
energy of the three-dimensional electron gas, J. Phys. Condens. Mater.
22, 065501 (2010).
[ http ]
|
|
[274]
|
R. J. Needs, M. D. Towler, N. D. Drummond and P. L. Ríos, Continuum
variational and diffusion quantum Monte Carlo calculations, J. Phys.
Condens. Mater. 22, 023201 (2010).
[ http ]
|
|
[275]
|
K. P. Driver, R. E. Cohen, Z. Wu, B. Militzer, P. L. Ríos, M. D. Towler,
R. J. Needs and J. W. Wilkins, Quantum Monte Carlo computations of
phase stability, equations of state, and elasticity of high-pressure silica,
Proc. Natl. Acad. Sci. U.S.A. (2010).
[ DOI |
http ]
|
|
[276]
|
N. D. Drummond and R. J. Needs, Quantum Monte Carlo calculation of
the energy band and quasiparticle effective mass of the two-dimensional
Fermi fluid, Phys. Rev. B 80, 245104 (2009).
[ DOI |
http ]
|
|
[277]
|
G. J. Conduit, A. G. Green and B. D. Simons, Inhomogeneous phase
formation on the border of itinerant ferromagnetism, Phys. Rev. Lett.
103, 207201 (2009).
[ DOI |
http ]
|
|
[278]
|
E. Sola and D. Alfè, Melting of iron under Earth's core conditions
from diffusion Monte Carlo free energy calculations, Phys. Rev. Lett.
103, 078501 (2009).
[ DOI |
http ]
|
|
[279]
|
C. R. Hsing, C. M. Wei, N. D. Drummond and R. J. Needs, Quantum Monte
Carlo studies of covalent and metallic clusters: Accuracy of density
functional approximations, Phys. Rev. B 79, 245401 (2009).
[ DOI |
http ]
|
|
[280]
|
N. D. Drummond and R. J. Needs, Phase diagram of the low-density
two-dimensional homogeneous electron gas, Phys. Rev. Lett. 102,
126402 (2009).
[ DOI |
http ]
|
|
[281]
|
R. M. Lee, N. D. Drummond and R. J. Needs, Exciton-exciton interaction
and biexciton formation in bilayer systems, Phys. Rev. B 79, 125308
(2009).
[ DOI |
http ]
|
|
[282]
|
N. D. Drummond and R. J. Needs, Quantum Monte Carlo study of the
ground state of the two-dimensional Fermi fluid, Phys. Rev. B 79,
085414 (2009).
[ DOI |
http ]
|
|
[283]
|
E. Sola, J. P. Brodholt and D. Alfè, Equation of state of hexagonal
closed packed iron under Earth's core conditions from quantum Monte
Carlo calculations, Phys. Rev. B 79, 024107 (2009).
[ DOI |
http ]
|
|
[284]
|
S. Binnie, E. Sola, D. Alfè and M. Gillan, Benchmarking DFT surface
energies with quantum Monte Carlo, Molecular Simulation 35, 609
(2009).
[ DOI |
http ]
|
|
[285]
|
Y. Kita, R. Maezono, M. Tachikawa, M. Towler and R. J. Needs, Ab initio
quantum Monte Carlo study of the positronic hydrogen cyanide molecule,
J. Chem. Phys. 131, 134310 (2009).
[ DOI |
http ]
|
|
[286]
|
P. Umari and N. Marzari, Linear and nonlinear susceptibilities from
diffusion quantum Monte Carlo: Application to periodic hydrogen chains,
J. Chem. Phys. 131, 094104 (2009).
[ DOI |
http ]
|
|
[287]
|
J. Ma, D. Alfè, A. Michaelides and E. Wang, The water-benzene
interaction: Insight from electronic structure theories, J. Chem. Phys.
130, 154303 (2009).
[ DOI |
http ]
|
|
[288]
|
R. Maezono, Optimization of many-body wave function, J. Comp. Theo.
Nanoscience 6, 2474 (2009).
[ DOI |
http ]
|
|
[289]
|
M. Pozzo and D. Alfè, Hydrogen dissociation on Mg(0001) studied via
quantum Monte Carlo calculations, Phys. Rev. B 78, 245313
(2008).
[ DOI |
http ]
|
|
[290]
|
G. J. Conduit and P. D. Haynes, Diffusion Monte Carlo study of a
valley-degenerate electron gas and application to quantum dots, Phys. Rev. B
78, 195310 (2008).
[ DOI |
http ]
|
|
[291]
|
S. A. Khairallah and B. Militzer, First-principles studies of the
metallization and the equation of state of solid helium, Phys. Rev. Lett.
101, 106407 (2008).
[ DOI |
http ]
|
|
[292]
|
N. D. Drummond, R. J. Needs, A. Sorouri and W. M. C. Foulkes, Finite-size
errors in continuum quantum Monte Carlo calculations, Phys. Rev. B
78, 125106 (2008).
[ DOI |
http ]
|
|
[293]
|
N. Sai, M. L. Tiago, J. R. Chelikowsky and F. A. Reboredo, Optical
spectra and exchange-correlation effects in molecular crystals, Phys. Rev. B
77, 161306 (2008).
[ DOI |
http ]
|
|
[294]
|
M. Pozzo and D. Alfè, Structural properties and enthalpy of formation
of magnesium hydride from quantum Monte Carlo calculations, Phys. Rev. B
77, 104103 (2008).
[ DOI |
http ]
|
|
[295]
|
R. Q. Hood, A. J. Williamson, J. L. Dubois and F. A. Reboredo, Quantum
Monte Carlo assessment of the relevance of electronic correlations in
defects and EOS in metals .
[ DOI ]
|
|
[296]
|
A. Badinski, P. D. Haynes and R. J. Needs, Nodal pulay terms for accurate
diffusion quantum Monte Carlo forces, Phys. Rev. B 77, 085111
(2008).
[ DOI |
http ]
|
|
[297]
|
J. R. Trail, Alternative sampling for variational quantum Monte
Carlo, Phys. Rev. E 77, 016704 (2008).
[ DOI |
http ]
|
|
[298]
|
J. R. Trail, Heavy-tailed random error in quantum Monte Carlo, Phys.
Rev. E 77, 016703 (2008).
[ DOI |
http ]
|
|
[299]
|
W. Lampart, D. Schofield, R. Christie and K. Jordan, Model systems for
exploring electron correlation effects in the buckling of SiSi dimers on
the Si(100) surface, Mol. Phys. 106, 1697 (2008).
[ DOI |
http ]
|
|
[300]
|
A. Badinski, J. R. Trail and R. J. Needs, Energy derivatives in quantum
Monte Carlo involving the zero-variance property, J. Chem. Phys.
129, 224101 (2008).
[ DOI |
http ]
|
|
[301]
|
M. L. Tiago, P. R. C. Kent, R. Q. Hood and F. A. Reboredo, Neutral and
charged excitations in carbon fullerenes from first-principles many-body
theories, J. Chem. Phys. 129, 084311 (2008).
[ DOI |
http ]
|
|
[302]
|
J. Koseki, R. Maezono, M. Tachikawa, M. D. Towler and R. J. Needs,
Quantum Monte Carlo study of porphyrin transition metal complexes,
J. Chem. Phys. 129, 085103 (2008).
[ DOI |
http ]
|
|
[303]
|
M. Piris, J. M. Matxain and J. M. Ugalde, Natural orbital functional
study of the dissociation of the radical helium dimer, J. Chem. Phys.
129, 014108 (2008).
[ DOI |
http ]
|
|
[304]
|
J. R. Trail and R. J. Needs, Spectroscopic data for the LiH molecule
from pseudopotential quantum Monte Carlo calculations, J. Chem. Phys.
128, 204103 (2008).
[ DOI |
http ]
|
|
[305]
|
J. M. Matxain, E. Rezabal, X. Lopez, J. M. Ugalde and L. Gagliardi,
Quantum Monte Carlo study of the ground state and low-lying excited
states of the scandium dimer, J. Chem. Phys. 128, 194315 (2008).
[ DOI |
http ]
|
|
[306]
|
R. Springall, M. C. Per, S. P. Russo and I. K. Snook, Quantum Monte
Carlo calculations of the potential energy curve of the helium dimer, J.
Chem. Phys. 128, 114308 (2008).
[ DOI |
http ]
|
|
[307]
|
N. D. Drummond and R. J. Needs, van der Waals interactions between thin
metallic wires and layers, Phys. Rev. Lett. 99, 166401 (2007).
[ DOI |
http ]
|
|
[308]
|
R. Gaudoin and J. M. Pitarke, Hellman-Feynman operator sampling in
diffusion Monte Carlo calculations, Phys. Rev. Lett. 99, 126406
(2007).
[ DOI |
http ]
|
|
[309]
|
A. Badinski and R. J. Needs, Accurate forces in quantum Monte Carlo
calculations with nonlocal pseudopotentials, Phys. Rev. E 76,
036707 (2007).
[ DOI |
http ]
|
|
[310]
|
B. Wood, N. D. M. Hine, W. M. C. Foulkes and P. García-González,
Quantum Monte Carlo calculations of the surface energy of an
electron gas, Phys. Rev. B 76, 035403 (2007).
[ DOI |
http ]
|
|
[311]
|
R. Gaudoin and J. M. Pitarke, Quantum Monte Carlo modeling of the
spherically averaged structure factor of a many-electron system, Phys. Rev.
B 75, 155105 (2007).
[ DOI |
http ]
|
|
[312]
|
R. Maezono, A. Ma, M. D. Towler and R. J. Needs, Equation of state and
Raman frequency of diamond from quantum Monte Carlo simulations, Phys.
Rev. Lett. 98, 025701 (2007).
[ DOI |
http ]
|
|
[313]
|
R. Maezono, H. Watanabe, S. Tanaka, M. D. Towler and R. J. Needs,
Fragmentation method combined with quantum Monte Carlo
calculations, J. Phys. Soc. Jpn. 76, 064301 (2007).
[ DOI |
http ]
|
|
[314]
|
I. G. Gurtubay and R. J. Needs, Dissociation energy of the water dimer
from quantum Monte Carlo calculations, J. Chem. Phys. 127,
124306 (2007).
[ DOI |
http ]
|
|
[315]
|
M. D. Brown, J. R. Trail, P. López Ríos and R. J. Needs,
Energies of the first row atoms from quantum Monte Carlo, J. Chem.
Phys. 126, 224110 (2007).
[ DOI |
http ]
|
|
[316]
|
E. San Sebastian, J. M. Matxain, L. A. Eriksson, R. H. Stote, A. Dejaegere,
F. P. Cossio and X. Lopez, Metal ion dependent adhesion sites in
integrins: A combined DFT and QMC study on Mn2+, J. Phys. Chem. B
111, 9099 (2007).
[ DOI |
http ]
|
|
[317]
|
N. D. M. Hine and W. M. C. Foulkes, Localization lengths over metal to
band insulator transitions, J. Phys. Condens. Mater. 19, 506212
(2007).
[ http ]
|
|
[318]
|
P. López Ríos, A. Ma, N. D. Drummond, M. D. Towler and R. J. Needs,
Inhomogeneous backflow transformations in quantum Monte Carlo
calculations, Phys. Rev. E 74, 066701 (2006).
[ DOI |
http ]
|
|
[319]
|
C. R. Hsing, M. Y. Chou and T. K. Lee, Exchange-correlation energy in
molecules: A variational quantum Monte Carlo study, Phys. Rev. A
74, 032507 (2006).
[ DOI |
http ]
|
|
[320]
|
A. J. Williamson, Designing opto-electronic nanomaterials using first
principles simulations, NSTI-Nanotech 1 (2006).
[ .pdf ]
|
|
[321]
|
Y.-H. Kim, Y. Zhao, A. Williamson, M. J. Heben and S. B. Zhang,
Nondissociative adsorption of H2 molecules in
light-element-doped fullerenes, Phys. Rev. Lett. 96, 016102 (2006).
[ DOI |
http ]
|
|
[322]
|
N. D. Drummond and R. J. Needs, Quantum Monte Carlo, density
functional theory, and pair potential studies of solid neon, Phys. Rev. B
73, 024107 (2006).
[ DOI |
http ]
|
|
[323]
|
R. Maezono, H. Watanabe and S. Tanaka, Ab Initio Biomolecular
Calculations Using Quantum Monte Carlo Combined with the Fragment
Molecular Orbital Method, chap. 10, pp. 141--146 (2006).
[ DOI |
http ]
|
|
[324]
|
N. A. Benedek, I. K. Snook, M. D. Towler and R. J. Needs, Quantum Monte
Carlo calculations of the dissociation energy of the water dimer, J. Chem.
Phys. 125, 104302 (2006).
[ DOI |
http ]
|
|
[325]
|
T. Oyamada, K. Hongo, Y. Kawazoe and H. Yasuhara, The influence of
correlation on the interpretation of Hund's multiplicity rule: A quantum
Monte Carlo study, J. Chem. Phys. 125, 014101 (2006).
[ DOI |
http ]
|
|
[326]
|
N. D. Drummond, P. L'opez Ríos, A. Ma, J. R. Trail, G. G. Spink, M. D.
Towler and R. J. Needs, Quantum Monte Carlo study of the Ne atom
and the Ne+ ion, J. Chem. Phys. 124, 224104 (2006).
[ DOI |
http ]
|
|
[327]
|
I. G. Gurtubay, N. D. Drummond, M. D. Towler and R. J. Needs, Quantum
Monte Carlo calculations of the dissociation energies of three-electron
hemibonded radical cationic dimers, J. Chem. Phys. 124, 024318
(2006).
[ DOI |
http ]
|
|
[328]
|
K. Hongo, Y. Kawazoe and H. Yasuhara, Diffusion Monte Carlo study of
correlation in the hydrogen molecule, Int. J. Quantum Chem. 107,
1459 (2006).
[ DOI |
http ]
|
|
[329]
|
M. D. Towler, The quantum Monte Carlo method, Phys. Status Solidi
(b) 243, 2573 (2006).
[ DOI |
http ]
|
|
[330]
|
K. Hongo, Y. Kawazoe and H. Yasuhara, Diffusion Monte Carlo study of
atomic systems from Li to Ne, Materials Transactions 47, 2612
(2006).
[ DOI ]
|
|
[331]
|
B. Wood and W. M. C. Foulkes, Improved many-electron wavefunctions from
plasmon normal modes, J. Phys. Condens. Mater. 18, 2305 (2006).
[ http ]
|
|
[332]
|
D. Alfè and M. J. Gillan, The energetics of oxide surfaces by quantum
Monte Carlo, J. Phys. Condens. Mater. 18, L435 (2006).
[ http ]
|
|
[333]
|
P. Umari, A. J. Willamson, G. Galli and N. Marzari, Dielectric response
of periodic systems from quantum Monte Carlo calculations, Phys. Rev.
Lett. 95, 207602 (2005).
[ DOI |
http ]
|
|
[334]
|
N. D. Drummond, A. J. Williamson, R. J. Needs and G. Galli, Electron
emission from diamondoids: A diffusion quantum Monte Carlo study, Phys.
Rev. Lett. 95, 096801 (2005).
[ DOI |
http ]
|
|
[335]
|
N. D. Drummond and R. J. Needs, Variance-minimization scheme for
optimizing Jastrow factors, Phys. Rev. B 72, 085124 (2005).
[ DOI |
http ]
|
|
[336]
|
D. Alfè, M. Alfredsson, J. Brodholt, M. J. Gillan, M. D. Towler and R. J.
Needs, Quantum Monte Carlo calculations of the structural
properties and the b1-b2 phase transition of MgO, Phys. Rev. B
72, 014114 (2005).
[ DOI |
http ]
|
|
[337]
|
A. Ma, N. D. Drummond, M. D. Towler and R. J. Needs, All-electron quantum
Monte Carlo calculations for the noble gas atoms He to Xe, Phys.
Rev. E 71, 066704 (2005).
[ DOI |
http ]
|
|
[338]
|
D. Alfè and M. J. Gillan, Schottky defect formation energy in MgO
calculated by diffusion Monte Carlo, Phys. Rev. B 71, 220101
(2005).
[ DOI |
http ]
|
|
[339]
|
F. A. Reboredo and A. J. Williamson, Optimized nonorthogonal localized
orbitals for linear scaling quantum Monte Carlo calculations, Phys. Rev.
B 71, 121105 (2005).
[ DOI |
http ]
|
|
[340]
|
M. Y. J. Tan, N. D. Drummond and R. J. Needs, Exciton and biexciton
energies in bilayer systems, Phys. Rev. B 71, 033303 (2005).
[ DOI |
http ]
|
|
[341]
|
A. Ma, M. D. Towler, N. D. Drummond and R. J. Needs, Scheme for adding
electron-nucleus cusps to gaussian orbitals, J. Chem. Phys. 122,
224322 (2005).
[ DOI |
http ]
|
|
[342]
|
J. R. Trail and R. J. Needs, Smooth relativistic Hartree-Fock
pseudopotentials for H to Ba and Lu to Hg, J. Chem. Phys.
122, 174109 (2005).
[ DOI |
http ]
|
|
[343]
|
J. R. Trail and R. J. Needs, Norm-conserving Hartree-Fock
pseudopotentials and their asymptotic behavior, J. Chem. Phys. 122,
014112 (2005).
[ DOI |
http ]
|
|
[344]
|
N. D. Drummond, M. D. Towler and R. J. Needs, Jastrow correlation
factor for atoms, molecules, and solids, Phys. Rev. B 70, 235119
(2004).
[ DOI |
http ]
|
|
[345]
|
D. Alfè, M. J. Gillan, M. D. Towler and R. J. Needs, Diamond and
β-tin structures of Si studied with quantum Monte Carlo
calculations, Phys. Rev. B 70, 214102 (2004).
[ DOI |
http ]
|
|
[346]
|
D. Alfè and M. J. Gillan, Efficient localized basis set for quantum
Monte Carlo calculations on condensed matter, Phys. Rev. B 70,
161101 (2004).
[ DOI |
http ]
|
|
[347]
|
N. D. Drummond, Z. Radnai, J. R. Trail, M. D. Towler and R. J. Needs,
Diffusion quantum Monte Carlo study of three-dimensional Wigner
crystals, Phys. Rev. B 69, 085116 (2004).
[ DOI |
http ]
|
|
[348]
|
D. Alfè, M. J. Gillan, N. D. Drummond, M. D. Towler and R. J. Needs,
New avenues for quantum Monte Carlo techniques (2004).
|
|
[349]
|
J. M. Matxain, J. M. Mercero, A. Irigoras and J. M. U. *, Discordant
results on the FeO++H2 reaction reconciled by quantum Monte
Carlo theory, Mol. Phys. 102, 2635 (2004).
[ DOI |
http ]
|
|
[350]
|
K. Hongo, R. Maezono, Y. Kawazoe, H. Yasuhara, M. D. Towler and R. J. Needs,
Interpretation of Hund's multiplicity rule for the carbon atom, J.
Chem. Phys. 121, 7144 (2004).
[ DOI |
http ]
|
|
[351]
|
E. W. Draeger, J. C. Grossman, A. J. Williamson and G. Galli, Optical
properties of passivated silicon nanoclusters: The role of synthesis, J.
Chem. Phys. 120, 10807 (2004).
[ DOI |
http ]
|
|
[352]
|
R. Q. Hood and G. Galli, Insulator to metal transition in fluid
deuterium, J. Chem. Phys. 120, 5691 (2004).
[ DOI |
http ]
|
|
[353]
|
D. Prendergast, J. C. Grossman, A. J. Williamson, J.-L. Fattebert and G. Galli,
Optical properties of silicon clusters in the presence of water: A
first principles theoretical analysis, J. Am. Chem. Soc. 126, 13827
(2004).
[ DOI |
http ]
|
|
[354]
|
B. Wood, W. M. C. Foulkes, M. D. Towler and N. D. Drummond, Coulomb
finite-size effects in quasi-two-dimensional systems, J. Phys. Condens.
Mater. 16, 891 (2004).
[ http ]
|
|
[355]
|
D. Alfè and M. J. Gillan, Linear-scaling quantum Monte Carlo
technique with non-orthogonal localized orbitals, J. Phys. Condens. Mater.
16, L305 (2004).
[ http ]
|
|
[356]
|
N. A. Benedek, I. Yarovsky, K. Latham and I. K. Snook, Quantum Monte
Carlo study of water molecule: A preliminary investigation, Aust. J. Chem.
57, 1229 (2004).
[ http ]
|
|
[357]
|
A. Puzder, A. J. Williamson, F. A. Reboredo and G. Galli, Structural
stability and optical properties of nanomaterials with reconstructed
surfaces, Phys. Rev. Lett. 91, 157405 (2003).
[ DOI |
http ]
|
|
[358]
|
R. Maezono, M. D. Towler, Y. Lee and R. J. Needs, Quantum Monte Carlo
study of sodium, Phys. Rev. B 68, 165103 (2003).
[ DOI |
http ]
|
|
[359]
|
R. Q. Hood, P. R. C. Kent, R. J. Needs and P. R. Briddon, Quantum Monte
Carlo study of the optical and diffusive properties of the vacancy defect
in diamond, Phys. Rev. Lett. 91, 076403 (2003).
[ DOI |
http ]
|
|
[360]
|
J. R. Trail, M. D. Towler and R. J. Needs, Unrestricted Hartree-Fock
theory of Wigner crystals, Phys. Rev. B 68, 045107 (2003).
[ DOI |
http ]
|
|
[361]
|
E. W. Draeger, J. C. Grossman, A. J. Williamson and G. Galli, Influence
of synthesis conditions on the structural and optical properties of
passivated silicon nanoclusters, Phys. Rev. Lett. 90, 167402
(2003).
[ DOI |
http ]
|
|
[362]
|
Y. Lee and R. J. Needs, Core-polarization potentials for Si and Ti,
Phys. Rev. B 67, 035121 (2003).
[ DOI |
http ]
|
|
[363]
|
M. D. Towler, Quantum Monte Carlo and the CASINO program: highly
accurate total energy calculations for finite and periodic systems (2003).
[ http ]
|
|
[364]
|
R. J. Needs and M. D. Towler, The diffusion quantum Monte Carlo
method: designing trial wave functions for NiO, Int. J. Mod. Phys. B
17, 5425 (2003).
[ DOI |
http ]
|
|
[365]
|
J. M. Matxain, J. M. Ugalde, M. D. Towler and R. J. Needs, Stability and
aromaticity of BiNi rings and fullerenes, J. Phys. Chem. A 107,
10004 (2003).
[ DOI |
http ]
|
|
[366]
|
A. Puzder, A. J. Williamson, J. C. Grossman and G. Galli, Computational
studies of the optical emission of silicon nanocrystals, J. Am. Chem. Soc.
125, 2786 (2003).
[ DOI |
http ]
|
|
[367]
|
E. W. Draeger, J. C. Grossman, A. J. Williamson and G. Galli, Synthesis
dynamics of passivated silicon nanoclusters, Phys. Status Solidi (b)
239, 11 (2003).
[ DOI |
http ]
|
|
[368]
|
M. Nekovee, W. C. Foulkes and R. J. Needs, Quantum Monte Carlo
studies of density functional theory, Mathematics and Computers in
Simulation 62, 463 (2003).
[ DOI |
http ]
|
|
[369]
|
A. J. Williamson, J. C. Grossman, R. Q. Hood, A. Puzder and G. Galli,
Quantum Monte Carlo calculations of nanostructure optical gaps:
Application to silicon quantum dots, Phys. Rev. Lett. 89, 196803
(2002).
[ DOI |
http ]
|
|
[370]
|
R. Gaudoin and W. M. C. Foulkes, Ab initio calculations of bulk moduli
and comparison with experiment, Phys. Rev. B 66, 052104 (2002).
[ DOI |
http ]
|
|
[371]
|
A. Puzder, A. J. Williamson, J. C. Grossman and G. Galli, Surface
chemistry of silicon nanoclusters, Phys. Rev. Lett. 88, 097401
(2002).
[ DOI |
http ]
|
|
[372]
|
R. J. Needs, A. R. Porter and M. D. Towler, Quantum Monte Carlo
Calculations for Excited Electronic States, pp. 143--155 (2002).
[ DOI |
http ]
|
|
[373]
|
A. Puzder, A. J. Williamson, J. C. Grossman and G. Galli, Surface control
of optical properties in silicon nanoclusters, J. Chem. Phys. 117,
6721 (2002).
[ DOI |
http ]
|
|
[374]
|
A. Puzder, A. Williamson, J. C. Grossman and G. Galli, Passivation
effects of silicon nanoclusters, Mater. Sci. Eng.: B 96, 80
(2002).
[ DOI |
http ]
|
|
[375]
|
R. Gaudoin, W. M. C. Foulkes and G. Rajagopal, Ab initio calculations of
the cohesive energy and the bulk modulus of aluminium, J. Phys. Condens.
Mater. 14, 8787 (2002).
[ http ]
|
|
[376]
|
A. J. Williamson, R. Q. Hood and J. C. Grossman, Linear-scaling quantum
Monte Carlo calculations, Phys. Rev. Lett. 87, 246406 (2001).
[ DOI |
http ]
|
|
[377]
|
A. J. Williamson, J. C. Grossman, A. Puzder, L. X. Benedict and G. Galli,
Simulation of semiconductor nanostructures .
|
|
[378]
|
M. Nekovee, W. M. C. Foulkes and R. J. Needs, Quantum Monte Carlo
analysis of exchange and correlation in the strongly inhomogeneous electron
gas, Phys. Rev. Lett. 87, 036401 (2001).
[ DOI |
http ]
|
|
[379]
|
A. R. Porter, M. D. Towler and R. J. Needs, Excitons in small
hydrogenated Si clusters, Phys. Rev. B 64, 035320 (2001).
[ DOI |
http ]
|
|
[380]
|
R. Gaudoin, M. Nekovee, W. M. C. Foulkes, R. J. Needs and G. Rajagopal,
Inhomogeneous random-phase approximation and many-electron trial wave
functions, Phys. Rev. B 63, 115115 (2001).
[ DOI |
http ]
|
|
[381]
|
W. M. C. Foulkes, L. Mitas, R. J. Needs and G. Rajagopal, Quantum Monte
Carlo simulations of solids, Rev. Mod. Phys. 73, 33 (2001).
[ DOI |
http ]
|
|
[382]
|
M. D. Towler and R. J. Needs, The CASINO program : quantum Monte
Carlo in molecular quantum chemistry and condensed matter physics, ETS,
Pisa (2001).
[ .pdf ]
|
|
[383]
|
A. R. Porter, O. K. Al-Mushadani, M. D. Towler and R. J. Needs,
Electronic excited-state wave functions for quantum Monte Carlo:
Application to silane and methane, J. Chem. Phys. 114, 7795 (2001).
[ DOI |
http ]
|
|
[384]
|
R. J. Needs, P. R. C. Kent, A. R. Porter, M. D. Towler and G. Rajagopal,
Quantum Monte Carlo calculations for ground and excited states,
Int. J. Quantum Chem. 86, 218 (2001).
[ DOI |
http ]
|
|
[385]
|
P. R. C. Kent, M. D. Towler, R. J. Needs and G. Rajagopal, Carbon
clusters near the crossover to fullerene stability, Phys. Rev. B
62, 15394 (2000).
[ DOI |
http ]
|
|
[386]
|
Y. Lee, P. R. C. Kent, M. D. Towler, R. J. Needs and G. Rajagopal,
Pseudopotentials for correlated-electron calculations, Phys. Rev. B
62, 13347 (2000).
[ DOI |
http ]
|
|
[387]
|
M. D. Towler, R. Q. Hood and R. J. Needs, Minimum principles and level
splitting in quantum Monte Carlo excitation energies: Application to
diamond, Phys. Rev. B 62, 2330 (2000).
[ DOI |
http ]
|
|
[388]
|
K. C. Huang, R. J. Needs and G. Rajagopal, Comment on “quantum Monte
Carlo study of the dipole moment of CO” [J. Chem. Phys.
110, 11700 (1999)], J. Chem. Phys. 112, 4419 (2000).
[ DOI |
http ]
|
|
[389]
|
W.-K. Leung, R. J. Needs, G. Rajagopal, S. Itoh and S. Ihara,
Calculations of silicon self-interstitial defects, Phys. Rev. Lett.
83, 2351 (1999).
[ DOI |
http ]
|
|
[390]
|
W. M. C. Foulkes, R. Q. Hood and R. J. Needs, Symmetry constraints and
variational principles in diffusion quantum Monte Carlo calculations of
excited-state energies, Phys. Rev. B 60, 4558 (1999).
[ DOI |
http ]
|
|
[391]
|
P. R. C. Kent, R. J. Needs and G. Rajagopal, Monte Carlo energy and
variance-minimization techniques for optimizing many-body wave functions,
Phys. Rev. B 59, 12344 (1999).
[ DOI |
http ]
|
|
[392]
|
P. R. C. Kent, R. Q. Hood, A. J. Williamson, R. J. Needs, W. M. C. Foulkes and
G. Rajagopal, Finite-size errors in quantum many-body simulations of
extended systems, Phys. Rev. B 59, 1917 (1999).
[ DOI |
http ]
|
|
[393]
|
W. M. C. Foulkes, M. Nekovee, R. L. Gaudoin, M. L. Stedman, R. J. Needs, R. Q.
Hood, G. Rajagopal, M. D. Towler, P. R. C. Kent, Y. Lee, W.-K. Leung, A. R.
Porter and S. J. Breuer, Quantum Monte Carlo Simulations of Real
Solids, pp. 165--174, Springer US, Boston, MA (1999), ISBN
978-1-4615-4873-7.
[ DOI |
http ]
|
|
[394]
|
P. R. C. Kent, R. Q. Hood, M. D. Towler, R. J. Needs and G. Rajagopal,
Quantum Monte Carlo calculations of the one-body density matrix and
excitation energies of silicon, Phys. Rev. B 57, 15293 (1998).
[ DOI |
http ]
|
|
[395]
|
A. J. Williamson, R. Q. Hood, R. J. Needs and G. Rajagopal, Diffusion
quantum Monte Carlo calculations of the excited states of silicon, Phys.
Rev. B 57, 12140 (1998).
[ DOI |
http ]
|
|
[396]
|
R. Q. Hood, M. Y. Chou, A. J. Williamson, G. Rajagopal and R. J. Needs,
Exchange and correlation in silicon, Phys. Rev. B 57, 8972
(1998).
[ DOI |
http ]
|
|
[397]
|
M. Nekovee, W. Foulkes, A. Williamson, G. Rajagopal and R. Needs, A
quantum Monte Carlo approach to the adiabatic connection method, in
P.-O. Löwdin, ed., Density Functional Theory, vol. 33 of
Adv. Quantum Chem., pp. 189 -- 207, Academic Press (1998).
[ DOI |
http ]
|
|
[398]
|
M. L. Stedman, W. M. C. Foulkes and M. Nekovee, An accelerated metropolis
method, J. Chem. Phys. 109, 2630 (1998).
[ DOI |
http ]
|
|
[399]
|
M. Stedman and W. Foulkes, Talus - a quantum Monte Carlo modelling
suite, Comput. Phys. Commun. 113, 180 (1998).
[ DOI |
http ]
|
|
[400]
|
R. Q. Hood, M. Y. Chou, A. J. Williamson, G. Rajagopal, R. J. Needs and
W. M. C. Foulkes, Quantum Monte Carlo investigation of exchange and
correlation in silicon, Phys. Rev. Lett. 78, 3350 (1997).
[ DOI |
http ]
|
|
[401]
|
A. J. Williamson, G. Rajagopal, R. J. Needs, L. M. Fraser, W. M. C. Foulkes,
Y. Wang and M.-Y. Chou, Elimination of Coulomb finite-size effects in
quantum many-body simulations, Phys. Rev. B 55, R4851 (1997).
[ DOI |
http ]
|
|
[402]
|
R. J. Needs, G. Rajagopal, A. J. Williamson, L. M. Fraser, S. D. Kenny,
W. M. C. Foulkes, A. J. James and P. Maccallum, Quantum Monte Carlo
studies of electronic systems, J. Korean Phys. Soc. 29, S116
(1996).
[ .ps.gz ]
|
|
[403]
|
S. D. Kenny, G. Rajagopal, R. J. Needs, W.-K. Leung, M. J. Godfrey, A. J.
Williamson and W. M. C. Foulkes, Quantum Monte Carlo calculations
of the energy of the relativistic homogeneous electron gas, Phys. Rev. Lett.
77, 1099 (1996).
[ DOI |
http ]
|
|
[404]
|
A. J. Williamson, S. D. Kenny, G. Rajagopal, A. J. James, R. J. Needs, L. M.
Fraser, W. M. C. Foulkes and P. Maccullum, Optimized wave functions for
quantum Monte Carlo studies of atoms and solids, Phys. Rev. B
53, 9640 (1996).
[ DOI |
http ]
|
|
[405]
|
L. M. Fraser, W. M. C. Foulkes, G. Rajagopal, R. J. Needs, S. D. Kenny and
A. J. Williamson, Finite-size effects and Coulomb interactions in
quantum Monte Carlo calculations for homogeneous systems with periodic
boundary conditions, Phys. Rev. B 53, 1814 (1996).
[ DOI |
http ]
|
|
[406]
|
G. Rajagopal, R. J. Needs, A. James, S. D. Kenny and W. M. C. Foulkes,
Variational and diffusion quantum Monte Carlo calculations at
nonzero wave vectors: Theory and application to diamond-structure germanium,
Phys. Rev. B 51, 10591 (1995).
[ DOI |
http ]
|
|
[407]
|
S. D. Kenny, G. Rajagopal and R. J. Needs, Relativistic corrections to
atomic energies from quantum Monte Carlo calculations, Phys. Rev. A
51, 1898 (1995).
[ DOI |
http ]
|
|
[408]
|
G. Rajagopal, R. J. Needs, S. Kenny, W. M. C. Foulkes and A. James,
Quantum Monte Carlo calculations for solids using special k
points methods, Phys. Rev. Lett. 73, 1959 (1994).
[ DOI |
http ]
|
|
[409]
|
G. Rajagopal and R. Needs, An optimized Ewald method for long-ranged
potentials, J. Comput. Phys. 115, 399 (1994).
[ DOI |
http ]
|
Return to top
|