edoc

Optimization of effective atom centered potentials for london dispersion forces in density functional theory

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.

[img]
Preview
PDF - Published Version
292Kb

Official URL: http://edoc.unibas.ch/43374/

Downloads: Statistics Overview

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 > Chemie > Physikalische Chemie (Lilienfeld)
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
Language:English
Identification Number:
Last Modified:08 Jun 2018 08:42
Deposited On:20 Jun 2016 11:24

Repository Staff Only: item control page