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

Development of a Practical Multicomponent Density Functional for Electron-Proton Correlation to Produce Accurate Proton Densities