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

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)

摘要
本研究介绍了QSATS——一款用于开展单原子固体(monatomic solids)量子力学基态(quantum mechanical ground state)变分路径积分模拟(variational path integral simulations)的并行程序代码。QSATS专为玻尔兹曼量子固体(Boltzmann quantum solids)设计，这类固体中单个原子永久对应于可区分的晶体晶格位点(crystal lattice sites)，并会在这些位点附近发生大振幅零点运动(zero-point motions)。本研究通过计算六方密堆积(hexagonal close packed)固体的总能量与势能，展示了QSATS的性能……

程序名称：QSATS
目录编号：AEJE_v1_0

问题属性
QSATS用于模拟单原子晶体的量子力学基态，该类晶体的单个(可区分)原子会在其名义晶格位点附近发生大振幅零点运动。

Mendeley数据集中CPC程序库内的该程序版本：AEJE_v1_0；QSATS；10.1016/j.cpc.2011.04.024

本程序源自贝尔法斯特女王大学托管的CPC程序库(1969-2018年)