Pressure can be used to control phase transitions, reactivity, and molecular geometry. Despite its important role in chemistry, there are not good quantum mechanical methods for including pressure in calculations at a reasonable computational cost. We have implemented the extreme pressure polarizable continuum model (XP-PCM) with GPU acceleration to address this gap. We perform DFT geometry optimization using XP-PCM on the NIST dataset of diatomic molecules under pressures up to 200 GPa. Diatomic molecules serve as simple models for understanding the behavior of chemical bonds under high pressure. In the future, the resulting computational dataset can be used to train machine learning models to predict structural changes of larger molecules under pressure.

Quantum mechanical investigation of chemical bonds in diatomic molecules under pressure

ACS Fall 2021

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