Generalized gradient approximation that recovers the second-order density-gradient expansion with optimized across-the-board performance

Roberto Peverati, Yan Zhao, Donald G. Truhlar

Research output: Contribution to journalArticle

131 Scopus citations

Abstract

We present a new generalized gradient approximation (GGA) to the exchange-correlation functional of density functional theory, called SOGGA11, that has better overall performance for a broad chemical database than any previously available GGA and in addition is correct to second order (SO) in the density-gradient. It provides excellent accuracy for predicting molecular bond lengths.

Original languageEnglish (US)
Pages (from-to)1991-1997
Number of pages7
JournalJournal of Physical Chemistry Letters
Volume2
Issue number16
DOIs
StatePublished - Aug 18 2011

Keywords

  • General Theory
  • Molecular Structure
  • Quantum Chemistry

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