Modeling Molecules under Pressure with Gaussian Potentials

• DOI: 10.1021/acs.jctc.0c01212
• Publication Date: 2020-12-22T13:11:17Z
• Authors: Maximilian Scheurer; Andreas Dreuw; Evgeny Epifanovsky; Martin Head-Gordon; Tim Stauch
• Keywords: Chemical Physics; Bioengineering; 540; Physical Chemistry; 01 natural sciences; 620; Computer Software; Networking and Information Technology R&D (NITRD); Physical chemistry; Theoretical and Computational Chemistry; Theoretical and computational chemistry; Chemical Sciences; 0103 physical sciences; Biochemistry and Cell Biology

The computational modeling of molecules under high pressure is a growing research area that augments experimental high-pressure chemistry. Here, new electronic structure method for atoms and pressure, Gaussians On Surface Tesserae Simulate HYdrostatic Pressure (GOSTSHYP) approach, introduced. In this method, set Gaussian potentials distributed evenly on the van der Waals surface investigated chemical system, leading to compression electron density atomic scaffold. Since no parameters other than need be specified, GOSTSHYP allows straightforward geometry optimizations ab initio molecular dynamics simulations systems nonexpert users. Calculated energies, bond lengths, dipole moments fall within range established methods A Diels–Alder reaction cyclotrimerization acetylene showcase ability model pressure-induced reactions. connection mechanochemistry pointed out.