von Lilienfeld, O. Anatole and Tavernelli, Ivano and Rothlisberger, Ursula and Sebastiani, Daniel. (2004) Optimization of effective atom centered potentials for london dispersion forces in density functional theory. Physical review letters, 93 (15). p. 153004.
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Official URL: http://edoc.unibas.ch/43374/
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Abstract
We add an effective atom-centered nonlocal term to the exchange-correlation potential in order to cure the lack of London dispersion forces in standard density functional theory. Calibration of this long-range correction is performed using density functional perturbation theory and an arbitrary reference. Without any prior assignment of types and structures of molecular fragments, our corrected generalized gradient approximation density functional theory calculations yield correct equilibrium geometries and dissociation energies of argon-argon, benzene-benzene, graphite-graphite, and argon-benzene complexes.
Faculties and Departments: | 05 Faculty of Science > Departement Chemie > Former Organization Units Chemistry > Physikalische Chemie (Lilienfeld) |
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UniBasel Contributors: | von Lilienfeld, Anatole |
Item Type: | Article, refereed |
Article Subtype: | Research Article |
Publisher: | American Physical Society |
ISSN: | 0031-9007 |
Note: | Publication type according to Uni Basel Research Database: Journal article |
Identification Number: |
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Last Modified: | 30 Jun 2016 11:05 |
Deposited On: | 20 Jun 2016 11:24 |
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