An atomic orbital-based formulation of the complete active space self-consistent field method on graphical processing units
Abstract
Despite its importance, state-of-the-art algorithms for performing complete active space self-consistent field (CASSCF) computations have lagged far behind those for single reference methods. We develop an algorithm for the CASSCF orbital optimization that uses sparsity in the atomic orbital (AO) basis set to increase the applicability of CASSCF. Our implementation of this algorithm uses graphical processing units (GPUs) and has allowed us to perform CASSCF computations on molecular systems containing more than one thousand atoms. Additionally, we have implemented analytic gradients of the CASSCF energy; the gradients also benefit from GPU acceleration as well as sparsity in the AO basis.
Document Details
- Document Type
- Pub Defense Publication
- Publication Date
- Jun 08, 2015
- Source ID
- 10.1063/1.4921956
Entities
People
- Edward G Hohenstein
- Ivan S. Ufimtsev
- Nathan Luehr
- Todd Martinez
Organizations
- National Science Foundation
- SLAC National Accelerator Laboratory
- Stanford University
- United States Department of Defense