@article{c0a0596e58cc4eb2abc21823c3b7cfdf,
title = "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.",
author = "Wheeler, {William A.} and Shivesh Pathak and Kleiner, {Kevin G.} and Shunyue Yuan and Rodrigues, {Jo{\~a}o N.B.} and Cooper Lorsung and Kittithat Krongchon and Yueqing Chang and Yiqing Zhou and Brian Busemeyer and Williams, {Kiel T.} and Alexander Mu{\~n}oz and Chow, {Chun Yu} and Wagner, {Lucas K.}",
note = "We thank Scott Jensen for helping to read the manuscript. Support of W.A.W. and L.K.W. from the U.S. National Science Foundation via Award No. 1931258 is acknowledged for the development and integration of PyQMC into PySCF . Y.C. was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Computational Materials Sciences Program, under Award No. DE-SC0020177. Implementing GPU compatibility used resources of the Oak Ridge Leadership Computing Facility at the Oak Ridge National Laboratory, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC05-00OR22725. Additional testing of GPU compatibility used HPC resources of the SDumont supercomputer at the National Laboratory for Scientific Computing (LNCC/MCTI, Brazil). This work made use of the Illinois Campus Cluster, a computing resource that is operated by the Illinois Campus Cluster Program (ICCP) in conjunction with the National Center for Supercomputing Applications (NCSA), which is supported by funds from the University of Illinois at Urbana-Champaign.",
year = "2023",
month = mar,
day = "21",
doi = "10.1063/5.0139024",
language = "English (US)",
volume = "158",
journal = "Journal of Chemical Physics",
issn = "0021-9606",
publisher = "American Institute of Physics",
number = "11",
}