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 4 条

[1] MontePython']Python: Implementing quantum Monte Carlo using python']python
Nilsen, Jon Kristian
COMPUTER PHYSICS COMMUNICATIONS, 2007, 177 (10) : 799 - 814
[2] TURBOGENIUS: Python']Python suite for high-throughput calculations of ab initio quantum Monte Carlo methods
Nakano, Kousuke
Kohulak, Oto
Raghav, Abhishek
Casula, Michele
Sorella, Sandro
JOURNAL OF CHEMICAL PHYSICS, 2023, 159 (22)
[3] Accurate electron densities from quantum Monte Carlo calculations using real-space grids
Kaiser, Alexander
Kuemmel, Stephan
JOURNAL OF CHEMICAL PHYSICS, 2025, 162 (13)
[4] QMCPACK: Advances in the development, efficiency, and application of auxiliary field and real-space variational and diffusion quantum Monte Carlo
Kent, P. R. C.
Annaberdiyev, Abdulgani
Benali, Anouar
Bennett, M. Chandler
Borda, Edgar Josue Landinez
Doak, Peter
Hao, Hongxia
Jordan, Kenneth D.
Krogel, Jaron T.
Kylanpaa, Ilkka
Lee, Joonho
Luo, Ye
Malone, Fionn D.
Melton, Cody A.
Mitas, Lubos
Morales, Miguel A.
Neuscamman, Eric
Reboredo, Fernando A.
Rubenstein, Brenda
Saritas, Kayahan
Upadhyay, Shiv
Wang, Guangming
Zhang, Shuai
Zhao, Luning
JOURNAL OF CHEMICAL PHYSICS, 2020, 152 (17)

← 1 →