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

Area of Science:

• Computational Chemistry
• Materials Science
• Quantum Chemistry

Background:

• High pressure significantly impacts molecular and electronic structures.
• Polarizable continuum models (PCMs) offer an alternative to periodic boundary conditions for simulating pressure effects.
• Efficient algorithms are crucial for large-scale molecular simulations under pressure.

Purpose of the Study:

• To present a highly efficient integral-direct algorithm for the Gaussians On Surface Tesserae Simulate HYdrostatic Pressure (GOSTSHYP) method.
• To evaluate the efficiency of the GOSTSHYP implementation on large molecular systems.
• To investigate pressure-induced changes in binding energies and the role of solvent-molecule interfaces.

Main Methods:

• Development of an integral-direct algorithm for the GOSTSHYP method.
• Testing the algorithm's efficiency on large chains of α-d-glucose.
• Simulating a buckminster fullerene-corannulene system under hydrostatic pressure.
• Analyzing the influence of different surface types in the implicit solvent model.

Main Results:

• The GOSTSHYP method demonstrates high efficiency for simulating pressure effects.
• The implementation is effective for large molecular chains like α-d-glucose.
• High pressure affects the binding energy of the fullerene-corannulene supersystem.
• The choice of surface representation influences simulation outcomes.

Conclusions:

• The efficient GOSTSHYP implementation enables large-scale simulations of molecules under pressure.
• This method advances the study of pressure-dependent molecular and electronic properties.
• The findings provide insights into molecular behavior in condensed phases under extreme conditions.