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Popular Kohn-Sham density functionals strongly overestimate many-body interactions in van der Waals systems

Tkatchenko, Alexandre and von Lilienfeld, O. Anatole. (2008) Popular Kohn-Sham density functionals strongly overestimate many-body interactions in van der Waals systems. Physical review B: Condensed matter and materials physics, 78 (4). 045116.

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Abstract

We find spuriously large repulsive many-body contributions to binding energies of rare gas systems for the first three rungs of "Jacob's Ladder" within Kohn-Sham density functional theory. While the description of van der Waals dimers is consistently improved by the pairwise London C-6/R-6 correction, inclusion of a corresponding three-body Axilrod-Teller C-9/R-9 term only increases the repulsive error. Our conclusions based on extensive solid state and molecular electronic structure calculations are particularly relevant for condensed phase van der Waals systems.
Faculties and Departments:05 Faculty of Science > Departement Chemie > Chemie > Physikalische Chemie (Lilienfeld)
UniBasel Contributors:von Lilienfeld, Anatole
Item Type:Article, refereed
Article Subtype:Research Article
Publisher:American Physical Society
ISSN:1098-0121
e-ISSN:1550-235X
Note:Publication type according to Uni Basel Research Database: Journal article
Language:English
Identification Number:
Last Modified:25 Jan 2017 13:11
Deposited On:25 Jan 2017 13:11

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