An Integral-Direct GOSTSHYP Algorithm for the Computation of High Pressure Effects on Molecular and Electronic Structure.

Abstract

To simulate the effects of high pressure on molecular and electronic structure, methods based on the polarizable continuum model have emerged as a serious contender to the conventionally employed periodic boundary conditions. In this work, we present a highly efficient integral-direct algorithm for the Gaussians On Surface Tesserae Simulate HYdrostatic Pressure (GOSTSHYP) method. We examine the efficiency of this implementation on large chains of α-d-glucose units. Furthermore, we investigate the effects of high pressure on the binding energy of a supersystem consisting of a buckminster fullerene and a corannulene pincer system, and juxtapose various types of surfaces that constitute the boundary between the molecule and the implicit solvent. Our efficient implementation of the GOSTSHYP model paves the way for large-scale simulations of molecules under pressure.