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

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• 作者：Won June Kim ; Minho Kim ; Eok Kyun Lee ; Sébastien Lebègue ; Hyungjun Kim
• 刊名：The Journal of Physical Chemistry Letters
• 出版年：2016
• 出版时间：August 18, 2016
• 年：2016
• 卷：7
• 期：16
• 页码：3278-3283
• 全文大小：418K
• 年卷期：0
• ISSN：1948-7185

文摘

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.