Electron-molecule Collisions From Time-dependent Density Functional Theory

University Of California-Irvine, Irvine CA

Investigators

Abstract

Kieron Burke is supported by the Theoretical and Computational Chemistry program to carry out studies of time-dependent density functional theory (TDDFT) that are aimed at extending and testing its useful range in quantum chemistry. First, a new TDDFT approach to low-energy electron molecule collisions is being developed into a standard tool for molecular calculations. This energy range is very difficult for traditional wavefunction methods, due to strong bound-free correlations. Second, time-dependent current DFT, a powerful but complex theory that includes nonlocal exchange-correlation effects, is being tested and developed with the ultimate aim of improving approximations of properties such as intermolecular charge transfer. This project also addresses the demand for pedagogical tools and training in the field of density functional theory in quantum chemistry, with the completion and publication of a textbook that will make DFT accessible at the advanced undergraduate level.