PyQMC: An all-Python']Python real-space quantum Monte Carlo module in PySCF

被引：8

作者：

Wheeler, William A. ^{[1
]}

Pathak, Shivesh ^{[2
]}

Kleiner, Kevin G. ^{[3
]}

Yuan, Shunyue ^{[4
]}

Rodrigues, Joao N. B. ^{[5
]}

Lorsung, Cooper ^{[6
]}

Krongchon, Kittithat ^{[3
]}

Chang, Yueqing ^{[7
]}

Zhou, Yiqing ^{[8
]}

Busemeyer, Brian ^{[9
]}

Williams, Kiel T. ^{[10
]}

Munoz, Alexander ^{[3
]}

Chow, Chun Yu ^{[3
]}

Wagner, Lucas K. ^{[3
]}

机构：

[1] Univ Illinois, Dept Mat Sci & Engn, Urbana, IL 61801 USA

[2] Sandia Natl Labs, Ctr Comp Res, Albuquerque, NM 87123 USA

[3] Univ Illinois, Dept Phys, Urbana, IL 61801 USA

[4] CALTECH, Dept Appl Phys & Mat Sci, Pasadena, CA 91125 USA

[5] Univ Fed ABC UFABC, Ctr Ciencias Nat & Humanas, BR-09210580 Santo Andre, SP, Brazil

[6] Carnegie Mellon Univ, Dept Mech Engn, Pittsburgh, PA 15213 USA

[7] Rutgers State Univ, Dept Phys & Astron, Piscataway, NJ 08854 USA

[8] Cornell Univ, Lab Atom & Solid State Phys, Ithaca, NY 14853 USA

[9] Millenium Management, New York, NY 10022 USA

[10] Dynata, Plano, TX 75024 USA

来源：

JOURNAL OF CHEMICAL PHYSICS | 2023年 / 158卷 / 11期

基金：

美国国家科学基金会;

关键词：

WAVE-FUNCTIONS; EXCITED-STATES; FIXED NUMBER; CURVES; MPI;

D O I：

10.1063/5.0139024

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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.

引用

页数：10

共 32 条

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