Document Type

Article

Journal or Conference Title

The Journal of Chemical Physics

ISSN

0021-9606

Volume

144

First Page

14101-1

Publication Date

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.

Publisher Statement

Reprinted with permission from Xiaoyao Ma, Randall W. Hall, Frank Löffler, Karol Kowalski, Kiran Bhaskaran-Nair, Mark Jarrell, and Juana Moreno. The Journal of Chemical Physics, v. 144, p. 014101-1, (2016). Copyright 2016, American Institute of Physics.

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