Professor Peter Knowles Project Titles
1. New computational methods for molecular electronic structure
Our recent work (J. Chem. Phys. 135,044113) has introduced a new method for ab initio computation of molecular electronic ground states. It is particularly applicable to situations where electron correlation effects are strong, for example as a covalent bond is broken. In this project, that work will be extended to electronically excited states, through the development of time-dependent linear-response theory for excitation energies, with subsequent implementation in a computer program, and application to chemical problems.