London dispersion forces without density distortion: a path to first principles inclusion in density functional theory
نویسندگان
چکیده
منابع مشابه
Dispersion correction derived from first principles for density functional theory and Hartree-Fock theory.
The modeling of dispersion interactions in density functional theory (DFT) is commonly performed using an energy correction that involves empirically fitted parameters for all atom pairs of the system investigated. In this study, the first-principles-derived dispersion energy from the effective fragment potential (EFP) method is implemented for the density functional theory (DFT-D(EFP)) and Har...
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The modeling of dispersion interactions in density functional theory (DFT) is commonly performed using an energy correction that involves empirically fitted parameters for all atom pairs of the system investigated. In this study, the first-principles-derived dispersion energy from the effective fragment potential (EFP) method is implemented for the density functional theory (DFT-D(EFP)) and Har...
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ژورنال
عنوان ژورنال: Faraday Discussions
سال: 2020
ISSN: 1359-6640,1364-5498
DOI: 10.1039/d0fd00056f