QSATS: MPI-driven quantum simulations of atomic solids at zero temperature

Published: 1 November 2011| Version 1 | DOI: 10.17632/pbsmn3y5kt.1
Robert J. Hinde


Abstract We describe QSATS, a parallel code for performing variational path integral simulations of the quantum mechanical ground state of monatomic solids. QSATS is designed to treat Boltzmann quantum solids, in which individual atoms are permanently associated with distinguishable crystal lattice sites and undergo large-amplitude zero-point motions around these sites. We demonstrate the capabilities of QSATS by using it to compute the total energy and potential energy of hexagonal close packed solid... Title of program: QSATS Catalogue Id: AEJE_v1_0 Nature of problem QSATS simulates the quantum mechanical ground state for a monatomic crystal characterized by large-amplitude zero point motions of individual (distinguishable) atoms around their nominal lattice sites. Versions of this program held in the CPC repository in Mendeley Data AEJE_v1_0; QSATS; 10.1016/j.cpc.2011.04.024 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)



Physical Chemistry, Surface Science, Condensed Matter Physics, Molecular Physics, Computational Physics