title: Pre-selective screening for matrix elements in linear-scaling exact exchange calculations.
abstract: We present a simple but accurate preselection method based on Schwarz integral estimates to determine the significant elements of the exact exchange matrix before its evaluation, thus providing an asymptotical linear-scaling behavior for non-metallic systems. Our screening procedure proves to be highly suitable for exchange matrix calculations on massively parallel computing architectures, such as graphical processing units, for which we present a first linear-scaling exchange matrix evaluation algorithm.
authors.affiliation: Department of Chemistry, University of Munich (LMU), Butenandtstr. 7, D-81377 München, Germany.
authors.forename: Jörg
authors.initials: J
authors.lastname: Kussmann
authors.forename: Christian
authors.initials: C
authors.lastname: Ochsenfeld
mesh_terms: D000465:Algorithms; D000473:Alkanes / Q000737:chemistry; D000688:Amylose / Q000737:chemistry; D003198:Computer Simulation; D004247:DNA / Q000737:chemistry; D008956:Models, Chemical; D011789:Quantum Theory
chemical_list: D000473:Alkanes; D000688:Amylose; D004247:DNA