Ab Initio Molecular Dynamics Above the Ionization Threshold
Abstract
We developed theoretical methods aimed at modeling the nonadiabatic dynamics of molecules in dense manifolds of electronic states, with an eye toward modeling processes involving ionization that are of interest to AFOSR (e.g. endothermic dissociative recombination). In particular, we have developed two distinct methods: 1) We developed a time-dependent multireference configuration interaction singles (TD-MRCIS) method to model the electronic dynamics of systems during ionization. 2) We developed the Ehrenfest molecular dynamics with collapse to a block (TAB) method for modeling molecular dynamics on many electronic states. Together, these methods enable accurate modeling of dynamics in dense manifolds of states.
Document Details
- Document Type
- Technical Report
- Publication Date
- Aug 04, 2021
- Accession Number
- AD1148958
Entities
People
- Benjamin G Levine
Organizations
- Michigan State University