An improved and broadly accurate local approximation to the exchange-correlation density functional: The MN12-L functional for electronic structure calculations in chemistry and physics

Roberto Peverati, Donald G. Truhlar

Research output: Contribution to journalArticlepeer-review

237 Scopus citations

Abstract

We report a new local exchange-correlation energy functional that has significantly improved across-the-board performance, including main-group and transition metal chemistry and solid-state physics, especially atomization energies, ionization potentials, barrier heights, noncovalent interactions, isomerization energies of large moleucles, and solid-state lattice constants and cohesive energies.

Original languageEnglish (US)
Pages (from-to)13171-13174
Number of pages4
JournalPhysical Chemistry Chemical Physics
Volume14
Issue number38
DOIs
StatePublished - Oct 14 2012

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