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Title: Sign Learning Kink-based (SiLK) Quantum Monte Carlo for molecular systems

The Sign Learning Kink (SiLK) based Quantum Monte Carlo (QMC) method is used to calculate the ab initio ground state energies for multiple geometries of the H2O, N2, and F2 molecules. The method is based on Feynman’s path integral formulation of quantum mechanics and has two stages. The first stage is called the learning stage and reduces the well-known QMC minus sign problem by optimizing the linear combinations of Slater determinants which are used in the second stage, a conventional QMC simulation. The method is tested using different vector spaces and compared to the results of other quantum chemical methods and to exact diagonalization. Our findings demonstrate that the SiLK method is accurate and reduces or eliminates the minus sign problem.
Authors:
 [1] ; ORCiD logo [2] ; ORCiD logo [3] ;  [4] ;  [5] ;  [5] ;  [5]
  1. Department of Physics and Astronomy, Louisiana State University, Baton Rouge, Louisiana 70803, USA
  2. Department of Natural Sciences and Mathematics, Dominican University of California, San Rafael, California 94901, USA; Department of Chemistry, Louisiana State University, Baton Rouge, Louisiana 70803, USA
  3. Center for Computation and Technology, Louisiana State University, Baton Rouge, Louisiana 70803, USA
  4. William R. Wiley Environmental Molecular Sciences Laboratory, Battelle, Pacific Northwest National Laboratory, Richland, Washington 99352, USA
  5. Department of Physics and Astronomy, Louisiana State University, Baton Rouge, Louisiana 70803, USA; Center for Computation and Technology, Louisiana State University, Baton Rouge, Louisiana 70803, USA
Publication Date:
OSTI Identifier:
1255386
Report Number(s):
PNNL-SA-112158
Journal ID: ISSN 0021-9606; 48604; KP1704020
DOE Contract Number:
AC05-76RL01830
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 144; Journal Issue: 1
Publisher:
American Institute of Physics (AIP)
Research Org:
Pacific Northwest National Laboratory (PNNL), Richland, WA (US), Environmental Molecular Sciences Laboratory (EMSL)
Sponsoring Org:
USDOE
Country of Publication:
United States
Language:
English
Subject:
Sign Learning Kink; quantum Monte Carlo; molecular; quantum mechanics; Slater; Environmental Molecular Sciences Laboratory