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

2017/06/30 by Yang Yang, Kurt R. Brorsen, Tanner Culpitt +3 · 138 citations
Biochemistry, Genetics and Molecular Biology · Earth and Planetary Sciences · Mathematics · Physics and Astronomy · #Advanced Chemical Physics Studies #Atmospheric Ozone and Climate #Correlation #Electron #Electron Spin Resonance Studies #Geometry #Materials science #Mathematics #Nuclear physics #Physics #Proton #physics.chem-ph

paper · pdf · doi:10.1063/1.4996038

published in The Journal of Chemical Physics 147(11), 114113 (American Institute of Physics)

openalex publication_date 2017/09/21 · arxiv created 2017/09/24 · arxiv updated 2017/09/26 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/06

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.

Citations

• General atomic and molecular electronic structure system
• Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
• Self-Consistent Equations Including Exchange and Correlation Effects

Cited by

• Developing effective electronic-only coupled-cluster and Møller–Plesset perturbation theories for the muonic molecules