Heterogeneous CPU + GPU Algorithm for Variational Two-Electron Reduced-Density Matrix-Driven Complete Active-Space Self-Consistent Field Theory
Document Details
- Document Type
- Pub Defense Publication
- Publication Date
- Sep 25, 2019
- Source ID
- 10.1021/acs.jctc.9b00768
Entities
People
- Elvis Maradzike
- Eugene Deprince
- Evgeny Epifanovsky
- Gergely Gidofalvi
- J. Wayne Mullinax
- Lauren N. Koulias
- Mohammad Mostafanejad
Organizations
- Army Research Office
- Florida State University
- Gonzaga University
- Q-Chem, Inc.