title: "Balancing" the Block Davidson-Liu Algorithm.
abstract: We describe a simple modification ("balancing") of the block Davidson-Liu eigenvalue algorithm which allows the norms of the Krylov search directions to decrease naturally as convergence is approached. In the context of integral-direct configuration interaction singles and time-dependent density functional theory, this provides for efficient utilization of density-based screening. Tests within the TeraChem GPGPU code exhibit speedups of ∼2× on systems with up to 1500 atoms, with negligible loss in accuracy.
authors.affiliation: Department of Chemistry and the PULSE Institute, Stanford University , Stanford, California 94305, United States.|SLAC National Accelerator Laboratory , Menlo Park, California 94025, United States.
authors.forename: Robert M
authors.initials: RM
authors.lastname: Parrish
authors.affiliation: Department of Chemistry and Biochemistry, The City College of New York , New York, New York 10031, United States.|Ph.D. Program in Chemistry, The Graduate Center, City University of New York , New York, New York 10016, United States.
authors.forename: Edward G
authors.initials: EG
authors.lastname: Hohenstein
authors.affiliation: Department of Chemistry and the PULSE Institute, Stanford University , Stanford, California 94305, United States.|SLAC National Accelerator Laboratory , Menlo Park, California 94025, United States.
authors.forename: Todd J
authors.initials: TJ
authors.lastname: Martínez