Linear scaling density fitting

Research output: Contribution to journalArticlepeer-review

153 Scopus citations

Abstract

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.

Original languageEnglish (US)
Article number194109
JournalJournal of Chemical Physics
Volume125
Issue number19
DOIs
StatePublished - 2006

All Science Journal Classification (ASJC) codes

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry

Fingerprint

Dive into the research topics of 'Linear scaling density fitting'. Together they form a unique fingerprint.

Cite this