|
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: Mon 25 Mar 12:17:02 GMT 2024
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[1]
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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 ]
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[2]
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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 ]
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[3]
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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 ]
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[4]
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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 ]
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[5]
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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 ]
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[6]
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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 ]
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[7]
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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 ]
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[8]
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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 ]
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[9]
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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 ]
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[10]
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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 ]
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[11]
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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 ]
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[12]
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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 ]
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[13]
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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 ]
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[14]
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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 ]
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[15]
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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 ]
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[16]
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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 ]
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[17]
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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 ]
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[18]
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A. Girdhar and V. Ashokan, Wigner crystallization in
quasi-one-dimensional quantum wire, Discover Materials 3, 11
(2023).
[ DOI |
http ]
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[19]
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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 ]
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[20]
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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 ]
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[21]
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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 ]
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[22]
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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 ]
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[23]
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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 ]
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[24]
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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 ]
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[25]
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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 ]
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[26]
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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 ]
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[27]
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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).
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[28]
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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 ]
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[29]
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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 ]
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[30]
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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 ]
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[31]
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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 ]
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[32]
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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 ]
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[33]
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S. Azadi and N. D. Drummond, Low-density phase diagram of the
three-dimensional electron gas, Phys. Rev. B 105, 245135 (2022).
[ DOI |
http ]
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[34]
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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 ]
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[35]
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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 ]
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[36]
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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 ]
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[37]
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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 ]
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[38]
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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 ]
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[39]
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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 ]
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[40]
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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 ]
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[41]
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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 ]
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[42]
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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 ]
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[43]
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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 ]
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[44]
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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 ]
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[45]
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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 ]
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[46]
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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 ]
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[47]
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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 ]
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[48]
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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 ]
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[49]
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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 ]
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[50]
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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 ]
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[51]
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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 ]
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[52]
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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 ]
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[53]
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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 ]
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[54]
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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 ]
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[55]
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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 ]
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[56]
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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 ]
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[57]
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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 ]
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[58]
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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 ]
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[59]
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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 ]
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[60]
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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 ]
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[61]
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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 ]
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[62]
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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 ]
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[63]
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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 ]
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[64]
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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 ]
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[65]
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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 ]
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[66]
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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 ]
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[67]
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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 ]
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[68]
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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 ]
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[69]
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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 ]
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[70]
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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 ]
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[71]
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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 ]
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[72]
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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 ]
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[73]
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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 ]
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[74]
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S. Azadi and T. D. Kühne, Unconventional phase III of high-pressure
solid hydrogen, Phys. Rev. B 100, 155103 (2019).
[ DOI |
http ]
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[75]
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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 ]
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[76]
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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 ]
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[77]
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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 ]
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[78]
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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 ]
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|
[79]
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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 ]
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[80]
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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 ]
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[81]
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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 ]
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[82]
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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 ]
|
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[83]
|
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 ]
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[84]
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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 ]
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[85]
|
V. Konkov and R. Peverati, QMC-SW: A simple workflow for quantum
Monte Carlo calculations in chemistry, SoftwareX 9, 7 (2019).
[ DOI |
http ]
|
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[86]
|
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 ]
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|
[87]
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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 ]
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|
[88]
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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 ]
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S. A. Ekong and D. A. Oyegoke, QMC calculations of total energy and
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D. Quigley, D. Alfè and B. Slater, Communication: On the stability of
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H. Zhang, X.-L. Cheng and S. Chiesa, Quantum Monte Carlo calculations
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W. D. Parker, J. W. Wilkins and R. G. Hennig, Accuracy of quantum Monte
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metallization and the equation of state of solid helium, Phys. Rev. Lett.
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Quantum Monte Carlo study of porphyrin transition metal complexes,
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M. Piris, J. M. Matxain and J. M. Ugalde, Natural orbital functional
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129, 014108 (2008).
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Chem. Phys. 128, 114308 (2008).
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N. D. Drummond and R. J. Needs, van der Waals interactions between thin
metallic wires and layers, Phys. Rev. Lett. 99, 166401 (2007).
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R. Gaudoin and J. M. Pitarke, Hellman-Feynman operator sampling in
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B. Wood, N. D. M. Hine, W. M. C. Foulkes and P. García-González,
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electron gas, Phys. Rev. B 76, 035403 (2007).
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R. Gaudoin and J. M. Pitarke, Quantum Monte Carlo modeling of the
spherically averaged structure factor of a many-electron system, Phys. Rev.
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R. Maezono, A. Ma, M. D. Towler and R. J. Needs, Equation of state and
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Rev. Lett. 98, 025701 (2007).
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R. Maezono, H. Watanabe, S. Tanaka, M. D. Towler and R. J. Needs,
Fragmentation method combined with quantum Monte Carlo
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I. G. Gurtubay and R. J. Needs, Dissociation energy of the water dimer
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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).
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E. San Sebastian, J. M. Matxain, L. A. Eriksson, R. H. Stote, A. Dejaegere,
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N. D. M. Hine and W. M. C. Foulkes, Localization lengths over metal to
band insulator transitions, J. Phys. Condens. Mater. 19, 506212
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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).
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C. R. Hsing, M. Y. Chou and T. K. Lee, Exchange-correlation energy in
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A. J. Williamson, Designing opto-electronic nanomaterials using first
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light-element-doped fullerenes, Phys. Rev. Lett. 96, 016102 (2006).
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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).
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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).
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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).
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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).
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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).
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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).
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K. Hongo, Y. Kawazoe and H. Yasuhara, Diffusion Monte Carlo study of
correlation in the hydrogen molecule, Int. J. Quantum Chem. 107,
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M. D. Towler, The quantum Monte Carlo method, Phys. Status Solidi
(b) 243, 2573 (2006).
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K. Hongo, Y. Kawazoe and H. Yasuhara, Diffusion Monte Carlo study of
atomic systems from Li to Ne, Materials Transactions 47, 2612
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B. Wood and W. M. C. Foulkes, Improved many-electron wavefunctions from
plasmon normal modes, J. Phys. Condens. Mater. 18, 2305 (2006).
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D. Alfè and M. J. Gillan, The energetics of oxide surfaces by quantum
Monte Carlo, J. Phys. Condens. Mater. 18, L435 (2006).
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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).
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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).
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N. D. Drummond and R. J. Needs, Variance-minimization scheme for
optimizing Jastrow factors, Phys. Rev. B 72, 085124 (2005).
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D. Alfè, M. Alfredsson, J. Brodholt, M. J. Gillan, M. D. Towler and R. J.
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properties and the b1-b2 phase transition of MgO, Phys. Rev. B
72, 014114 (2005).
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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).
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D. Alfè and M. J. Gillan, Schottky defect formation energy in MgO
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F. A. Reboredo and A. J. Williamson, Optimized nonorthogonal localized
orbitals for linear scaling quantum Monte Carlo calculations, Phys. Rev.
B 71, 121105 (2005).
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M. Y. J. Tan, N. D. Drummond and R. J. Needs, Exciton and biexciton
energies in bilayer systems, Phys. Rev. B 71, 033303 (2005).
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A. Ma, M. D. Towler, N. D. Drummond and R. J. Needs, Scheme for adding
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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).
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J. R. Trail and R. J. Needs, Norm-conserving Hartree-Fock
pseudopotentials and their asymptotic behavior, J. Chem. Phys. 122,
014112 (2005).
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N. D. Drummond, M. D. Towler and R. J. Needs, Jastrow correlation
factor for atoms, molecules, and solids, Phys. Rev. B 70, 235119
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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).
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D. Alfè and M. J. Gillan, Efficient localized basis set for quantum
Monte Carlo calculations on condensed matter, Phys. Rev. B 70,
161101 (2004).
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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).
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D. Alfè, M. J. Gillan, N. D. Drummond, M. D. Towler and R. J. Needs,
New avenues for quantum Monte Carlo techniques (2004).
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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).
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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).
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E. W. Draeger, J. C. Grossman, A. J. Williamson and G. Galli, Optical
properties of passivated silicon nanoclusters: The role of synthesis, J.
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R. Q. Hood and G. Galli, Insulator to metal transition in fluid
deuterium, J. Chem. Phys. 120, 5691 (2004).
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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).
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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).
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D. Alfè and M. J. Gillan, Linear-scaling quantum Monte Carlo
technique with non-orthogonal localized orbitals, J. Phys. Condens. Mater.
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N. A. Benedek, I. Yarovsky, K. Latham and I. K. Snook, Quantum Monte
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57, 1229 (2004).
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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).
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R. Maezono, M. D. Towler, Y. Lee and R. J. Needs, Quantum Monte Carlo
study of sodium, Phys. Rev. B 68, 165103 (2003).
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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).
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J. R. Trail, M. D. Towler and R. J. Needs, Unrestricted Hartree-Fock
theory of Wigner crystals, Phys. Rev. B 68, 045107 (2003).
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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).
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Y. Lee and R. J. Needs, Core-polarization potentials for Si and Ti,
Phys. Rev. B 67, 035121 (2003).
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M. D. Towler, Quantum Monte Carlo and the CASINO program: highly
accurate total energy calculations for finite and periodic systems (2003).
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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).
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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).
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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).
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E. W. Draeger, J. C. Grossman, A. J. Williamson and G. Galli, Synthesis
dynamics of passivated silicon nanoclusters, Phys. Status Solidi (b)
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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).
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A. J. Williamson, J. C. Grossman, R. Q. Hood, A. Puzder and G. Galli,
Quantum Monte Carlo calculations of nanostructure optical gaps:
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(2002).
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R. Gaudoin and W. M. C. Foulkes, Ab initio calculations of bulk moduli
and comparison with experiment, Phys. Rev. B 66, 052104 (2002).
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A. Puzder, A. J. Williamson, J. C. Grossman and G. Galli, Surface
chemistry of silicon nanoclusters, Phys. Rev. Lett. 88, 097401
(2002).
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R. J. Needs, A. R. Porter and M. D. Towler, Quantum Monte Carlo
Calculations for Excited Electronic States, pp. 143--155 (2002).
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of optical properties in silicon nanoclusters, J. Chem. Phys. 117,
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A. Puzder, A. Williamson, J. C. Grossman and G. Galli, Passivation
effects of silicon nanoclusters, Mater. Sci. Eng.: B 96, 80
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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.
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A. J. Williamson, R. Q. Hood and J. C. Grossman, Linear-scaling quantum
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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).
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A. R. Porter, M. D. Towler and R. J. Needs, Excitons in small
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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).
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W. M. C. Foulkes, L. Mitas, R. J. Needs and G. Rajagopal, Quantum Monte
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M. D. Towler and R. J. Needs, The CASINO program : quantum Monte
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A. R. Porter, O. K. Al-Mushadani, M. D. Towler and R. J. Needs,
Electronic excited-state wave functions for quantum Monte Carlo:
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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).
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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).
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Y. Lee, P. R. C. Kent, M. D. Towler, R. J. Needs and G. Rajagopal,
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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).
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K. C. Huang, R. J. Needs and G. Rajagopal, Comment on “quantum Monte
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W.-K. Leung, R. J. Needs, G. Rajagopal, S. Itoh and S. Ihara,
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W. M. C. Foulkes, R. Q. Hood and R. J. Needs, Symmetry constraints and
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P. R. C. Kent, R. J. Needs and G. Rajagopal, Monte Carlo energy and
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P. R. C. Kent, R. Q. Hood, A. J. Williamson, R. J. Needs, W. M. C. Foulkes and
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extended systems, Phys. Rev. B 59, 1917 (1999).
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Hood, G. Rajagopal, M. D. Towler, P. R. C. Kent, Y. Lee, W.-K. Leung, A. R.
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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
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A. J. Williamson, R. Q. Hood, R. J. Needs and G. Rajagopal, Diffusion
quantum Monte Carlo calculations of the excited states of silicon, Phys.
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R. Q. Hood, M. Y. Chou, A. J. Williamson, G. Rajagopal and R. J. Needs,
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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
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M. L. Stedman, W. M. C. Foulkes and M. Nekovee, An accelerated metropolis
method, J. Chem. Phys. 109, 2630 (1998).
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M. Stedman and W. Foulkes, Talus - a quantum Monte Carlo modelling
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R. Q. Hood, M. Y. Chou, A. J. Williamson, G. Rajagopal, R. J. Needs and
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correlation in silicon, Phys. Rev. Lett. 78, 3350 (1997).
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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).
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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
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S. D. Kenny, G. Rajagopal, R. J. Needs, W.-K. Leung, M. J. Godfrey, A. J.
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of the energy of the relativistic homogeneous electron gas, Phys. Rev. Lett.
77, 1099 (1996).
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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).
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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).
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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).
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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).
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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).
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G. Rajagopal and R. Needs, An optimized Ewald method for long-ranged
potentials, J. Comput. Phys. 115, 399 (1994).
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