Techniques for high-performance construction of Fock matrices

• Published in: The Journal of chemical physics Vol. 152; no. 2; p. 024122
• Main Authors: Huang, Hua, Sherrill, C David, Chow, Edmond
• Format: Journal Article
• Language: English
• Published: United States 14.01.2020

This paper presents techniques for Fock matrix construction that are designed for high performance on shared and distributed memory parallel computers when using Gaussian basis sets. Four main techniques are considered. (1) To calculate electron repulsion integrals, we demonstrate batching together...