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arXiv · 1706.01836

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
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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 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.

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Yang Yang, Kurt R. Brorsen, Tanner Culpitt, Michael V. Pak, Sharon Hammes-Schiffer. 2017-06-06. Development of a Practical Multicomponent Density Functional for Electron-Proton Correlation to Produce Accurate Proton Densities. https://doi.org/10.1063/1.4996038

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