Regularized gradient expansion for atoms, molecules, and solids

Adrienn Ruzsinszky, Gábor I. Csonka, Gustavo E. Scuseria

Research output: Contribution to journalArticle

31 Citations (Scopus)

Abstract

A new, regularized gradient expansion (RGE) approximation density functional (i.e., a generalized gradient approximation or GGA that recovers the second-order gradient expansion for exchange in the slowly varying limit) was designed in an attempt to obtain good solid-state and molecular properties at the same time from a single GGA. We assess the performance of this functional for molecular atomization energies, solid lattice constants, and jellium surface energies. We compare the performance of this functional to the modified Perdew-Burke-Ernzerhof generalized gradient approximation (PBEsol GGA), the original PBE GGA, and the Tao-Perdew-Staroverov-Scuseria (TPSS) meta-GGA.

Original languageEnglish
Pages (from-to)763-769
Number of pages7
JournalJournal of chemical theory and computation
Volume5
Issue number4
DOIs
Publication statusPublished - Apr 14 2009

ASJC Scopus subject areas

  • Computer Science Applications
  • Physical and Theoretical Chemistry

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