title: Cholesky-decomposed densities in Laplace-based second-order Møller-Plesset perturbation theory.
abstract: Based on our linear-scaling atomic orbital second-order Møller-Plesset perturbation theory (AO-MP2) method [J. Chem. Phys. 130, 064107 (2009)], we explore the use of Cholesky-decomposed pseudodensity (CDD) matrices within the Laplace formulation. Numerically significant contributions are preselected using our multipole-based integral estimates as upper bounds to two-electron integrals so that the 1/R(6) decay behavior of transformed Coulomb-type products is exploited. In addition, we combine our new CDD-MP2 method with the resolution of the identity (RI) approach. Even though the use of RI results in a method that shows a quadratic scaling behavior in the dominant steps, gains of up to one or two orders of magnitude vs. our original AO-MP2 method are observed in particular for larger basis sets.
authors.affiliation: Theoretische Chemie, Universität Tübingen, Auf der Morgenstelle 8, D-72076 Tübingen, Germany.
authors.forename: Jan
authors.initials: J
authors.lastname: Zienau
authors.forename: Lucien
authors.initials: L
authors.lastname: Clin
authors.forename: Bernd
authors.initials: B
authors.lastname: Doser
authors.forename: Christian
authors.initials: C
authors.lastname: Ochsenfeld