Why density functionals should not be judged primarily by atomization energies

John P. Perdew, Jianwei Sun, Adrienn Ruzsinszky, Pál D. Mezei, G. Csonka

Research output: Contribution to journalArticle

11 Citations (Scopus)

Abstract

While most molecules and solids are spin-unpolarized, most chemically-active atoms are partly spin-polarized. As a result, the errors of the spin-dependence of a density functional are much more troublesome for atomization energies than they are for typical reaction or formation energies. This observation explains why the atomization energy errors of approximate functionals do not correlate with their other errors, and why the errors of atomization energies for a given functional can be radically reduced by fitting the energies of the atoms. We present an illustrative example from the recent nonempirical construction of the SCAN meta-generalized gradient approximation.

Original languageEnglish
Pages (from-to)2-7
Number of pages6
JournalPeriodica Polytechnica: Chemical Engineering
Volume60
Issue number1
DOIs
Publication statusPublished - 2016

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Atomization
Atoms
Molecules

Keywords

  • Atomization energy
  • Density functional
  • Electronic structure theory

ASJC Scopus subject areas

  • Chemical Engineering(all)

Cite this

Why density functionals should not be judged primarily by atomization energies. / Perdew, John P.; Sun, Jianwei; Ruzsinszky, Adrienn; Mezei, Pál D.; Csonka, G.

In: Periodica Polytechnica: Chemical Engineering, Vol. 60, No. 1, 2016, p. 2-7.

Research output: Contribution to journalArticle

Perdew, John P. ; Sun, Jianwei ; Ruzsinszky, Adrienn ; Mezei, Pál D. ; Csonka, G. / Why density functionals should not be judged primarily by atomization energies. In: Periodica Polytechnica: Chemical Engineering. 2016 ; Vol. 60, No. 1. pp. 2-7.
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