Assessment of a semi integral-direct local multi-reference configuration interaction implementation employing shared-memory parallelization

Johannes M. Dieterich, Emily A. Carter

Research output: Contribution to journalArticle

9 Scopus citations

Abstract

We present different integral-direct implementations in a local Cholesky-decomposed multi-reference configuration interaction framework. We discuss their performance, parallel efficiency and scaling properties for a range of alkyne test systems. As we are able to introduce accuracy-preserving integral truncations within a direct algorithm, we observe superior performance and, through the drastically reduced I/O operations, better parallel efficiency for the truncated integral-direct kernels compared to their conventional counterparts.

Original languageEnglish (US)
Pages (from-to)47-56
Number of pages10
JournalComputational and Theoretical Chemistry
Volume1051
DOIs
StatePublished - Jan 1 2015

All Science Journal Classification (ASJC) codes

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

Keywords

  • Configuration interaction
  • Integral direct
  • Local correlation

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