Work

An efficient algorithm for Cholesky decomposition of electron repulsion integrals

Year: 2019

Type: article

Abstract: Approximating the electron repulsion integrals using inner projections is a well-established approach to reduce the computational demands of electronic structure calculations. Here, we present a two-step Cholesky decomposition algorithm where only the elements of the Cholesky basis (the pivots) are determined in the pivoting procedure. This allows for improved screening, significantly reducing memory usage and computational cost. After the pivots have been determined, the Cholesky vectors are constructed using the inner projection formulation. We also propose a partitioned decomposition approach where the Cholesky basis is chosen from a reduced set generated by decomposing diagonal blocks of the matrix. The algorithm extends the application range of the methodology and is well suited for multilevel methods. We apply the algorithm to systems with up to 80 000 atomic orbitals. The accuracy of the integral approximations is demonstrated for a formaldehyde-water system using a new Cholesky-based CCSD implementation.

Source: The Journal of Chemical Physics

DOI: 10.1063/1.5083802

Authors: Sarai D. Folkestad, Eirik F. Kjønstad, Henrik Koch

Institutions: Scuola Normale Superiore, Norwegian University of Science and Technology

Language: English

Topic: Advanced Chemical Physics Studies

Subfield: Atomic and Molecular Physics, and Optics

Field: Physics and Astronomy

Domain: Physical Sciences

Open Access status: green

Funders: Otto Mønsteds Fond, Norges Forskningsråd, H2020 Marie Skłodowska-Curie Actions

Awards: G3465123012, Training network for COmputational Spectroscopy In Natural sciences and Engineering