Failure of Density Functional Dispersion Correction in Metallic Systems and Its Possible Solution Using a Modified Many-Body Dispersion Correction

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Previous density functional dispersion corrections to density functional theory lead to an unphysical description of metallic systems, as exemplified by alkali and alkaline earth compounds. We demonstrate that it is possible to remedy this limitation by including screening effects into the form of interacting smeared-out dipoles in the many body expansion of the interaction. Our new approach, called the coupled fluctuating smeared dipole model, describes equally well noncovalent systems, such as molecular pairs and crystals, and metallic systems
Publisher
AMER CHEMICAL SOC
Issue Date
2016-08
Language
English
Article Type
Article
Keywords

EXCHANGE-CORRELATION ENERGY; MOLECULAR-CRYSTALS; LONDON DISPERSION; SURFACE; SOLIDS; MODEL

Citation

JOURNAL OF PHYSICAL CHEMISTRY LETTERS, v.7, no.16, pp.3278 - 3283

ISSN
1948-7185
DOI
10.1021/acs.jpclett.6b00916
URI
http://hdl.handle.net/10203/213083
Appears in Collection
CH-Journal Papers(저널논문)EEW-Journal Papers(저널논문)
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