An atomic orbital-based formulation of the complete active space self-consistent field method on graphical processing units

Journal Article · Sun Jun 14 00:00:00 EDT 2015 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4921956· OSTI ID:22415960

Hohenstein, Edward G.; Luehr, Nathan; Ufimtsev, Ivan S.

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.

• OSTI ID: 22415960
• Journal Information: Journal of Chemical Physics, Vol. 142, Issue 22; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
ALGORITHMS
ATOMS
CALCULATION METHODS
IMPLEMENTATION
OPTIMIZATION
PROCESSING
SELF-CONSISTENT FIELD
SPACE