Publication
Title
Importance of anisotropy in the evaluation of dispersion interactions
Author
Abstract
The evaluation of dispersion interaction energies, with the goal of correcting the performance of density functional theory (DFT) methods, is currently a topic of intensive research. Most of the dispersion-corrected DFT methods (DFT-D) rely on an additive correction expression based on the use of isotropic dispersion coefficients. This, however, undermines an important aspect of the interaction, i.e., its anisotropic nature. We demonstrate that, for systems of sufficient size, such as benzene dimers and DNA base pairs, the inclusion of anisotropy, through the use of the Hirshfeld method, results in an increase of dispersion energy values by up to 30%.
Language
English
Source (journal)
Physical review : A : atomic, molecular and optical physics. - Lancaster, Pa, 1990 - 2015
Publication
Lancaster, Pa : 2011
ISSN
1094-1622 [online]
1050-2947 [print]
Volume/pages
83:2(2011), p. 024501,1-024501,4
Article Reference
024501
ISI
000287358100014
Medium
E-only publicatie
Full text (Publisher's DOI)
Full text (open access)
UAntwerpen
Faculty/Department
Research group
[E?say:metaLocaldata.cgzprojectinf]
Publication type
Subject
Affiliation
Publications with a UAntwerp address
External links
Web of Science
Record
Identification
Creation 10.05.2011
Last edited 21.08.2017
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