Rigorous integral screening for electron correlation methods

• DOI: 10.1063/1.2079987
• Publication Date: 2005-11-03T18:06:50Z
• Authors: Daniel S. Lambrecht; Bernd Doser; Christian Ochsenfeld
• Keywords: 0103 physical sciences; 01 natural sciences

We derive rigorous multipole-based integral estimates (MBIE) in order to account for the distance dependence occurring atomic-orbital (AO) formulations of electron correlation theory, where our focus is on AO-MP2 theory within a Laplace scheme. find exact transformed products an extremely early onset linear-scaling behavior and very small number significant products. To preselect we adapt MBIE method as upper bound. In this way it possible exploit favorable scaling observed reduce estimated asymptotically linear, without sacrificing accuracy or reliability. By separating Coulomb- exchange-type contractions only half-transformed integrals need be computed. Furthermore, scheme rigorously preselecting via seems offer particularly interesting perspectives direct formation half- fully by using multipole expansions auxiliary basis sets.