The versatility of the Cholesky decomposition in electronic structure theory

• Published in: Wiley interdisciplinary reviews. Computational molecular science Vol. 14; no. 1
• Main Authors: Pedersen, Thomas Bondo, Lehtola, Susi, Fdez. Galván, Ignacio, Lindh, Roland
• Format: Journal Article
• Language: English
• Published: Hoboken, USA Wiley Periodicals, Inc 01.01.2024
• Subjects: auxiliary basis sets; Cholesky decomposition; reduced scaling; two‐electron integrals

The resolution‐of‐the‐identity (RI) or density fitting (DF) approximation for the electron repulsion integrals (ERIs) has become a standard component of accelerated and reduced‐scaling implementations of first‐principles Gaussian‐type orbital electronic‐structure methods. The Cholesky decomposition...