DOE OSTI · 1962173
PyQMC : An all-Python real-space quantum Monte Carlo module in PySCF
Abstract
We describe a new open-source Python-based package for high accuracy correlated electron calculations using quantum Monte Carlo (QMC) in real space: PyQMC. PyQMC implements modern versions of QMC algorithms in an accessible format, enabling algorithmic development and easy implementation of complex workflows. Tight integration with the PySCF environment allows for a simple comparison between QMC calculations and other many-body wave function techniques, as well as access to high accuracy trial wave functions.
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Wheeler, William A. (ORCID:0000000283910530), Pathak, Shivesh (ORCID:0000000172798195), Kleiner, Kevin G. (ORCID:0000000301551982), Yuan, Shunyue (ORCID:0000000323128667), Rodrigues, João N. B. (ORCID:0000000283158553), Lorsung, Cooper (ORCID:0000000314109077), Krongchon, Kittithat (ORCID:0000000257941608), Chang, Yueqing (ORCID:0000000200691708), Zhou, Yiqing (ORCID:0000000331663053), Busemeyer, Brian, Williams, Kiel T., Muñoz, Alexander (ORCID:0000000226301608), Chow, Chun Yu (ORCID:0000000152845695), Wagner, Lucas K. (ORCID:000000023755044X). 2023-03-17. PyQMC : An all-Python real-space quantum Monte Carlo module in PySCF. https://doi.org/10.1063/5.0139024
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