Density matrix renormalization group pair-density functional theory (DMRG-PDFT): singlet–triplet gaps in polyacenes and polyacetylenes
Abstract
The density matrix renormalization group (DMRG) is a powerful method to treat static correlation.
Document Details
- Document Type
- Pub Defense Publication
- Publication Date
- Jan 01, 2019
- Source ID
- 10.1039/c8sc03569e
Entities
People
- Donald Truhlar
- Laura Gagliardi
- Prachi Sharma
- Stefan Knecht
- Varinia Bernales
Organizations
- Air Force Office of Scientific Research
- ETH Zurich
- National Center for Scientific Research
- University of Minnesota
- University of Minnesota Supercomputing Institute
- Yusuf Hamied Department of Chemistry