Linear scaling density fitting.
Two modifications of the resolution of the identity (RI)/density fitting (DF) approximations are presented. First, we apply linear scaling and J-engine techniques to speed up traditional DF. Second, we develop an algorithm that produces local, accurate fits with effort that scales linearly with system size. The fits produced are continuous, differentiable, well-defined, and do not require preset fitting domains. This metric-independent technique for producing a priori local fits is shown to be accurate and robust even for large systems. Timings are presented for linear scaling RI/DF calculations on large one-, two-, and three-dimensional carbon systems.
Sodt
Alex
A
Department of Chemistry, University of California, Berkeley, California 94720, USA.
Subotnik
Joseph E
JE
Head-Gordon
Martin
M
D000465:Algorithms; D000473:Alkanes / Q000737:chemistry; D055592:Biophysical Phenomena; D001703:Biophysics; D002244:Carbon / Q000737:chemistry; D055598:Chemical Phenomena; D002621:Chemistry; D004583:Electrons; D006108:Graphite / Q000737:chemistry; D007700:Kinetics; D008962:Models, Theoretical
D000473:Alkanes; D002244:Carbon; D006108:Graphite