Molecular dynamics algorithms for quantum Monte Carlo methods

S Miura, CHEMICAL PHYSICS LETTERS, 482, 165-170 (2009).

DOI: 10.1016/j.cplett.2009.10.011

In the present Letter, novel molecular dynamics methods compatible with corresponding quantum Monte Carlo methods are developed. One is a variational molecular dynamics method that is a molecular dynamics analog of quantum variational Monte Carlo method. The other is a variational path integral molecular dynamics method, which is based on the path integral molecular dynamics method for finite temperature systems by Tuckerman et al. M. Tuckerman, B.J. Berne, G.J. Martyna, M.L. Klein, J. Chem. Phys. 99 (1993) 2796. These methods are applied to model systems including the liquid helium-4, demonstrated to work satisfactorily for the tested ground state calculations. (C) 2009 Elsevier B.V. All rights reserved.

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