Development of a practical multicomponent density functional for electron-proton correlation to produce accurate proton densities

Yang Yang, Kurt R. Brorsen, Tanner Culpitt, Michael V. Pak, Sharon Hammes-Schiffer

Research output: Contribution to journalArticlepeer-review

78 Scopus citations

Abstract

Multicomponent density functional theory (DFT) enables the consistent quantum mechanical treatment of both electrons and protons. A major challenge has been the design of electron-proton correlation (epc) functionals that produce even qualitatively accurate proton densities. Herein an electron-proton correlation functional, epc17, is derived analogously to the Colle-Salvetti formalism for electron correlation and is implemented within the nuclear-electronic orbital (NEO) framework. The NEO-DFT/epc17 method produces accurate proton densities efficiently and is promising for diverse applications.

Original languageEnglish (US)
Article number114113
JournalJournal of Chemical Physics
Volume147
Issue number11
DOIs
StatePublished - Sep 21 2017
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry

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