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Article
Sign Learning Kink-based (SiLK) Quantum Monte Carlo for Molecular Systems
The Journal of Chemical Physics
  • Xiaoyao Ma, Department of Physics and Astronomy, Louisiana State University, Baton Rouge
  • Randall W. Hall, Department of Natural Sciences and Mathematics, Dominican University of California
  • Frank Loffler, Center for Computation and Technology, Louisiana State University, Baton Rouge
  • Karol Kowalski, Pacific Northwest National Laboratory
  • Kiran Bhaskaran-Nair, Department of Physics and Astronomy, Louisiana State University, Baton Rouge
  • Mark Jarrell, Department of Physics and Astronomy, Louisiana State University, Baton Rouge
  • Juana Moreno, Department of Physics and Astronomy, Louisiana State University, Baton Rouge
Document Type
Article
Publication Date
1-1-2016
Department
Natural Sciences and Mathematics
Abstract

The Sign Learning Kink (SiLK) based Quantum Monte Carlo (QMC) method is used to calculate the ab initioground 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.

Rights

Copyright 2016, American Institute of Physics

Publisher Statement
This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.
PubMed ID
26747795
Citation Information
Xiaoyao Ma, Randall W. Hall, Frank Loffler, Karol Kowalski, et al.. "Sign Learning Kink-based (SiLK) Quantum Monte Carlo for Molecular Systems" The Journal of Chemical Physics Vol. 144 Iss. 1 (2016) p. 14101-1 ISSN: 0021-9606
Available at: http://works.bepress.com/randall_hall/72/