PyQMC: An all-Python real-space quantum Monte Carlo module in PySCF.
J Chem Phys
; 158(11): 114801, 2023 Mar 21.
Article
em En
| MEDLINE
| ID: mdl-36948839
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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Coleções:
01-internacional
Base de dados:
MEDLINE
Idioma:
En
Ano de publicação:
2023
Tipo de documento:
Article