Density fitting with auxiliary basis sets from Cholesky decompositions

By Thomas Bondo Pedersen, Francesco Aquilante, Roland Lindh. 2009

158 citations recorded by the source corpus.

Subfields: Atomic and Molecular Physics, and Optics, Biomedical Engineering, Physical and Theoretical Chemistry

View Paper: https://www.semanticscholar.org/paper/460a04283c13ee8452e47459d74a34a016c2fa75

How researchers see this paper

The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.

In Atomic and Molecular Physics, and Optics

1. Alberto Baiardi
2. L. Chibotaru
3. Markus Reiher
4. Roland Lindh
5. Francesco Aquilante
6. L. Ungur
7. Thomas Bondo Pedersen

In Physical and Theoretical Chemistry

1. Markus Reiher
2. Roland Lindh

Citations in the corpus

• Multiconfiguration second‐order perturbation theory approach to strong electron correlation in chemistry and photochemistry (2012, background): “(13), next to the inactive (nonfrozen) orbitals, the ith index runs also over pseudocanonical active orbitals with negative eigenvalues, obtained by diagonalization of the active-active block of the CASSCF Fock matrix.”
• Modern quantum chemistry with [Open]Molcas. (2020, background): “19 This type of ab initio DF originated in the earlier idea of employing the scalar product of vectors from the Cholesky decomposition (CD) of the integral matrix in order to approximate the integrals, with computational advantages arising from the fact that the length of each CD vector is only…”