Q-Chem Webinar 58

Geometry optimizations and AIMD simulations of molecules under pressure

Presented by Prof. Tim Neudecker on 2021-10-28

Tim Neudecker (aka Tim Stauch) is an assistant professor for Theoretical Chemistry at the University of Bremen, Germany. He obtained his PhD in the group of Andreas Dreuw at Ruprecht-Karls Heidelberg University and subsequently worked as a postdoc in the group of Martin Head-Gordon at UC Berkeley for two years. His research focuses on the development of quantum chemical methods for the simulation of molecules under various external influences, e.g., pressure and mechanical forces.

Abstract

Applying hydrostatic pressure to molecules, e.g., diamond anvil cells, leads to a number of remarkable effects, including the possible initiation of chemical reactions. Q-Chem features several methods for geometry optimizations and ab initio Molecular Dynamics (AIMD) simulations of molecules under hydrostatic pressure that have been introduced within the past two years. This webinar gives an overview of the implemented methods and the effects that can be calculated, using both static and dynamic calculations.