title: Speeding up local correlation methods: System-inherent domains.
abstract: A new approach to determine local virtual space in correlated calculations is presented. It restricts the virtual space in a pair-specific manner on the basis of a preceding approximate calculation adapting automatically to the locality of the studied problem. The resulting pair system-inherent domains are considerably smaller than the starting domains, without significant loss in the accuracy. Utilization of such domains speeds up integral transformations and evaluations of the residual and reduces memory requirements. The system-inherent domains are especially suitable in cases which require high accuracy, e.g., in generation of pair-natural orbitals, or for which standard domains are problematic, e.g., excited-state calculations.
authors.affiliation: Institut für Theoretische Chemie, Universität Stuttgart, Pfaffenwaldring 55, D-70569 Stuttgart, Germany.
authors.forename: Daniel
authors.initials: D
authors.lastname: Kats