Multi-state pair-density functional theory
Abstract
Multi-state Pair-Density Functional Theory (MS-PDFT) gives the correct topology of interacting potential energy surfaces where state-specific calculations fail.
Document Details
- Document Type
- Pub Defense Publication
- Publication Date
- Jan 01, 2020
- Source ID
- 10.1039/d0fd00037j
Entities
People
- Chen Zhou
- Donald Truhlar
- Jie J. Bao
- Laura Gagliardi
- Siriluk Kanchanakungwankul
- Zoltán Varga
Organizations
- Air Force Office of Scientific Research
- National Science Foundation
- United States Army
- University of Minnesota
- University of Minnesota Supercomputing Institute
- Yusuf Hamied Department of Chemistry