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

R. 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 ⁴He at the density 4.61421 x 10^-3 a₀^-3.