Multiconfigurational Pair-Density Functional Theory For Charge Transfer Processes
Abstract
This work will extend multi-configuration pair density functional theory (MC-PDFT) in order to be able to accurately describe charge-transfer phenomena for both ground and electronically excited states, with special focus on reactions occurring in atmospheric chemistry, as well as catalysis and functional materials. It will improve the current version of MC-PDFT and then apply the method to study the macroscopic physics of plasmas, the chemistry of the ionosphere, and interactions between spacecraft and the low-Earth-orbit environment.
Document Details
- Document Type
- DoD Grant Award
- Publication Date
- Dec 05, 2016
- Source ID
- FA95501610134
Entities
People
- Laura Gagliardi
Organizations
- Air Force Office of Scientific Research
- Regents of the University of Minnesota
- United States Air Force