Artigos com autorizações de acesso público - Miguel A MoralesSaiba mais
1 artigo não disponível publicamente
21 Development of QMCPACK for Exascale Scientific Computing
A Benali, DM Ceperley, E D’Azevedo, M Dewing, PRC Kent, J Kim, ...
Exascale Scientific Applications: Scalability and Performance Portability, 461, 2017
Autorizações: US National Science Foundation, US Department of Energy
38 artigos disponíveis publicamente
Nuclear quantum effects in water and aqueous systems: Experiment, theory, and current challenges
M Ceriotti, W Fang, PG Kusalik, RH McKenzie, A Michaelides, ...
Chemical reviews 116 (13), 7529-7550, 2016
Autorizações: US Department of Energy, Swiss National Science Foundation, Natural Sciences …
QMCPACK: an open source ab initio quantum Monte Carlo package for the electronic structure of atoms, molecules and solids
J Kim, AD Baczewski, TD Beaudet, A Benali, MC Bennett, MA Berrill, ...
Journal of Physics: Condensed Matter 30 (19), 195901, 2018
Autorizações: US National Science Foundation, US Department of Energy
On the accuracy of the MB-pol many-body potential for water: Interaction energies, vibrational frequencies, and classical thermodynamic and dynamical properties from clusters …
SK Reddy, SC Straight, P Bajaj, C Huy Pham, M Riera, DR Moberg, ...
The Journal of chemical physics 145 (19), 2016
Autorizações: US National Science Foundation, US Department of Energy
Molecular to atomic phase transition in hydrogen under high pressure
J McMinis, RC Clay III, D Lee, MA Morales
Physical Review Letters 114 (10), 105305, 2015
Autorizações: US Department of Energy
Liquid–liquid phase transition in hydrogen by coupled electron–ion Monte Carlo simulations
C Pierleoni, MA Morales, G Rillo, M Holzmann, DM Ceperley
Proceedings of the National Academy of Sciences 113 (18), 4953-4957, 2016
Autorizações: US National Science Foundation, US Department of Energy
QMCPACK: Advances in the development, efficiency, and application of auxiliary field and real-space variational and diffusion quantum Monte Carlo
PRC Kent, A Annaberdiyev, A Benali, MC Bennett, EJ Landinez Borda, ...
The Journal of chemical physics 152 (17), 2020
Autorizações: US National Science Foundation, US Department of Energy
Theory of finite size effects for electronic quantum Monte Carlo calculations of liquids and solids
M Holzmann, RC Clay III, MA Morales, NM Tubman, DM Ceperley, ...
Physical Review B 94 (3), 035126, 2016
Autorizações: US National Science Foundation, US Department of Energy
On the representation of many-body interactions in water
GR Medders, AW Götz, MA Morales, P Bajaj, F Paesani
The Journal of chemical physics 143 (10), 2015
Autorizações: US Department of Energy
Coupled electron-ion Monte Carlo simulation of hydrogen molecular crystals
G Rillo, MA Morales, DM Ceperley, C Pierleoni
The Journal of chemical physics 148 (10), 2018
Autorizações: US National Science Foundation, US Department of Energy
Overcoming the memory bottleneck in auxiliary field quantum Monte Carlo simulations with interpolative separable density fitting
FD Malone, S Zhang, MA Morales
Journal of chemical theory and computation 15 (1), 256-264, 2018
Autorizações: US Department of Energy
Benchmarking density functionals for hydrogen-helium mixtures with quantum Monte Carlo: Energetics, pressures, and forces
RC Clay III, M Holzmann, DM Ceperley, MA Morales
Physical Review B 93 (3), 035121, 2016
Autorizações: US Department of Energy
A phaseless auxiliary-field quantum Monte Carlo perspective on the uniform electron gas at finite temperatures: Issues, observations, and benchmark study
J Lee, MA Morales, FD Malone
The Journal of Chemical Physics 154 (6), 2021
Autorizações: US Department of Energy
Utilizing Essential Symmetry Breaking in Auxiliary-Field Quantum Monte Carlo: Application to the Spin Gaps of the C36 Fullerene and an Iron Porphyrin Model …
J Lee, FD Malone, MA Morales
Journal of chemical theory and computation 16 (5), 3019-3027, 2020
Autorizações: US Department of Energy
Optical properties of high-pressure fluid hydrogen across molecular dissociation
G Rillo, MA Morales, DM Ceperley, C Pierleoni
Proceedings of the National Academy of Sciences 116 (20), 9770-9774, 2019
Autorizações: US National Science Foundation, US Department of Energy, Agence Nationale de …
Non-orthogonal multi-Slater determinant expansions in auxiliary field quantum Monte Carlo
EJ Landinez Borda, J Gomez, MA Morales
The Journal of chemical physics 150 (7), 2019
Autorizações: US National Science Foundation, US Department of Energy
Auxiliary-field quantum Monte Carlo calculations of the structural properties of nickel oxide
S Zhang, FD Malone, MA Morales
The Journal of Chemical Physics 149 (16), 2018
Autorizações: US Department of Energy
Benchmarking the pseudopotential and fixed-node approximations in diffusion Monte Carlo calculations of molecules and solids
R Nazarov, L Shulenburger, M Morales, RQ Hood
Physical Review B 93 (9), 094111, 2016
Autorizações: US Department of Energy
Influence of single particle orbital sets and configuration selection on multideterminant wavefunctions in quantum Monte Carlo
RC Clay, MA Morales
The Journal of Chemical Physics 142 (23), 2015
Autorizações: US Department of Energy
Accelerating auxiliary-field quantum Monte Carlo simulations of solids with graphical processing units
FD Malone, S Zhang, MA Morales
Journal of Chemical Theory and Computation 16 (7), 4286-4297, 2020
Autorizações: US Department of Energy
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