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

被引：90

作者：

Yang, Yang ^{[1
]}

Brorsen, Kurt R. ^{[1
]}

Culpitt, Tanner ^{[1
]}

Pak, Michael V. ^{[1
]}

Hammes-Schiffer, Sharon ^{[1
]}

机构：

[1] Univ Illinois, Dept Chem, 600 South Mathews Ave, Urbana, IL 61801 USA

来源：

JOURNAL OF CHEMICAL PHYSICS | 2017年 / 147卷 / 11期

基金：

美国国家科学基金会;

关键词：

CORRELATION-ENERGY; NUCLEUS CORRELATION; ORBITAL APPROACH; APPROXIMATION;

D O I：

10.1063/1.4996038

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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. Published by AIP Publishing.

引用

页数：5

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