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

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.