title: Sign Learning Kink-based (SiLK) Quantum Monte Carlo for molecular systems.
abstract: 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.affiliation: Department of Physics and Astronomy, Louisiana State University, Baton Rouge, Louisiana 70803, USA.
authors.forename: Xiaoyao
authors.initials: X
authors.lastname: Ma
authors.affiliation: Department of Natural Sciences and Mathematics, Dominican University of California, San Rafael, California 94901, USA.
authors.forename: Randall W
authors.initials: RW
authors.lastname: Hall
authors.affiliation: Center for Computation and Technology, Louisiana State University, Baton Rouge, Louisiana 70803, USA.
authors.forename: Frank
authors.initials: F
authors.lastname: Löffler
authors.affiliation: William R. Wiley Environmental Molecular Sciences Laboratory, Battelle, Pacific Northwest National Laboratory, Richland, Washington 99352, USA.
authors.forename: Karol
authors.initials: K
authors.lastname: Kowalski
authors.affiliation: Department of Physics and Astronomy, Louisiana State University, Baton Rouge, Louisiana 70803, USA.
authors.forename: Kiran
authors.initials: K
authors.lastname: Bhaskaran-Nair
authors.affiliation: Department of Physics and Astronomy, Louisiana State University, Baton Rouge, Louisiana 70803, USA.
authors.forename: Mark
authors.initials: M
authors.lastname: Jarrell
authors.affiliation: Department of Physics and Astronomy, Louisiana State University, Baton Rouge, Louisiana 70803, USA.
authors.forename: Juana
authors.initials: J
authors.lastname: Moreno