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

Author:

Wheeler William A.1ORCID,Pathak Shivesh2ORCID,Kleiner Kevin G.3ORCID,Yuan Shunyue4ORCID,Rodrigues João N. B.5ORCID,Lorsung Cooper6ORCID,Krongchon Kittithat3ORCID,Chang Yueqing7ORCID,Zhou Yiqing8ORCID,Busemeyer Brian9,Williams Kiel T.10,Muñoz Alexander3ORCID,Chow Chun Yu3ORCID,Wagner Lucas K.3ORCID

Affiliation:

1. Department of Materials Science and Engineering, University of Illinois at Urbana-Champaign 1 , Urbana, Illinois 61801, USA

2. Center for Computing Research, Sandia National Laboratories 2 , Albuquerque, New Mexico 87123, USA

3. Department of Physics, University of Illinois at Urbana-Champaign 3 , Urbana, Illinois 61801, USA

4. Department of Applied Physics and Materials Science, California Institute of Technology 4 , Pasadena, California 91125, USA

5. Centro de Ciências Naturais e Humanas, Universidade Federal do ABC-UFABC 5 , Santo André, São Paulo 09210-580, Brazil

6. Department of Mechanical Engineering, Carnegie Mellon University 6 , Pittsburgh, Pennsylvania 15213, USA

7. Department of Physics and Astronomy, Rutgers University 7 , Piscataway, New Jersey 08854, USA

8. Laboratory of Atomic and Solid State Physics, Cornell University 8 , Ithaca, New York 14853, USA

9. Millenium Management 9 , New York, New York 10022, USA

10. Dynata 10 , Plano, Texas 75024, USA

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.

Funder

U.S. Department of Energy

National Science Foundation

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

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