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pro vyhledávání: '"Clay III, Raymond C."'
Quantum Monte Carlo (QMC) forces have been studied extensively in recent decades because of their importance with spectroscopic observables and geometry optimization. Here we benchmark the accuracy and statistical cost of QMC forces. The zero-varianc
Externí odkaz:
http://arxiv.org/abs/2103.12782
Autor:
Stanek, Lucas J., Clay III, Raymond C., Dharma-wardana, M. W. C., Wood, Mitchell A., Beckwith, Kristian R. C., Murillo, Michael S.
Macroscopic simulations of dense plasmas rely on detailed microscopic information that can be computationally expensive and is difficult to verify experimentally. In this work, we delineate the accuracy boundary between microscale simulation methods
Externí odkaz:
http://arxiv.org/abs/2012.06451
Autor:
Townsend, Joshua P, Clay III, Raymond C, Mattsson, Thomas R, Neuscamman, Eric, Zhao, Luning, Esler, Ken, Cohen, Ronald E, Shulenburger, Luke
We report variational and fixed-node diffusion quantum Monte Carlo (QMC) calculations of anti-ferromagnetic iron oxide (FeO) in the ground state B1 crystal structure. The goal of this study was a systematic investigation of the sensitivity of several
Externí odkaz:
http://arxiv.org/abs/1806.01383
Autor:
Kim, Jeongnim, Baczewski, Andrew, Beaudet, Todd D., Benali, Anouar, Bennett, M. Chandler, Berrill, Mark A., Blunt, Nick S., Borda, Edgar Josue Landinez, Casula, Michele, Ceperley, David M., Chiesa, Simone, Clark, Bryan K., Clay III, Raymond C., Delaney, Kris T., Dewing, Mark, Esler, Kenneth P., Hao, Hongxia, Heinonen, Olle, Kent, Paul R. C., Krogel, Jaron T., Kylanpaa, Ilkka, Li, Ying Wai, Lopez, M. Graham, Luo, Ye, Malone, Fionn D., Martin, Richard M., Mathuriya, Amrita, McMinis, Jeremy, Melton, Cody A., Mitas, Lubos, Morales, Miguel A., Neuscamman, Eric, Parker, William D., Flores, Sergio D. Pineda, Romero, Nichols A., Rubenstein, Brenda M., Shea, Jacqueline A. R., Shin, Hyeondeok, Shulenburger, Luke, Tillack, Andreas, Townsend, Joshua P., Tubman, Norm M., Van Der Goetz, Brett, Vincent, Jordan E., Yang, D. ChangMo, Yang, Yubo, Zhang, Shuai, Zhao, Luning
Publikováno v:
J. Phys.: Condens. Matter 30 195901 (2018)
QMCPACK is an open source quantum Monte Carlo package for ab-initio electronic structure calculations. It supports calculations of metallic and insulating solids, molecules, atoms, and some model Hamiltonians. Implemented real space quantum Monte Car
Externí odkaz:
http://arxiv.org/abs/1802.06922
Autor:
Mathuriya, Amrita, Luo, Ye, Clay III, Raymond C., Benali, Anouar, Shulenburger, Luke, Kim, Jeongnim
QMCPACK has enabled cutting-edge materials research on supercomputers for over a decade. It scales nearly ideally but has low single-node efficiency due to the physics-based abstractions using array-of-structures objects, causing inefficient vectoriz
Externí odkaz:
http://arxiv.org/abs/1708.02645
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Autor:
Holzmann, Markus, Clay III, Raymond C., Morales, Miguel A., Tubman, Norm M., Ceperley, David M., Pierleoni, Carlo
Publikováno v:
Phys. Rev. B 94, 035126 (2016)
Concentrating on zero temperature Quantum Monte Carlo calculations of electronic systems, we give a general description of the theory of finite size extrapolations of energies to the thermodynamic limit based on one and two-body correlation functions
Externí odkaz:
http://arxiv.org/abs/1603.03957
Publikováno v:
Phys. Rev. B 93, 035121 (2016)
An accurate understanding of the phase diagram of dense hydrogen and helium mixtures is a crucial component in the construction of accurate models of Jupiter, Saturn, and Jovian extrasolar planets. Though DFT based first principles methods have the p
Externí odkaz:
http://arxiv.org/abs/1508.05118