Repository logo

Infoscience

  • English
  • French
Log In
Logo EPFL, École polytechnique fédérale de Lausanne

Infoscience

  • English
  • French
Log In
  1. Home
  2. Academic and Research Output
  3. Journal articles
  4. Performance of optimized atom-centered potentials for weakly bonded systems using density functional theory
 
research article

Performance of optimized atom-centered potentials for weakly bonded systems using density functional theory

von Lilienfeld, O. Anatole  
•
Tavernelli, Ivano  
•
Rothlisberger, Ursula  
Show more
2005
Physical Review B

Recently, we have introduced a scheme for optimizing atom-based nonlocal external potentials within the framework of d. functional theory (DFT) in order to systematically improve the description of mol. properties [Phys. Rev. Lett. 93, 153004 (2004); J. Chem. Phys. 122, 014113 (2005)]. In this study, we investigate a small library of dispersion-cor. atom-centered potentials (DCACP's) for C, Ar, Kr, and Br. To this end, we calibrate DCACP's in order to reproduce the equil. distance and binding energy of MP2 potential energy surfaces of the weakly bonded homodimers Ar2, Kr2, and (Br2)2. In all cases studied, using DFT with the generalized gradient approxn. functional BLYP and the DCACP's, the influence of dispersion forces on equil. and transition-state geometries, interaction energies, and transition barriers can be reproduced in good agreement with MP2 calcns. and without any significant increase in computational cost. The transferability of the DCACP's to other systems is assessed by addressing various weakly bonded complexes. We investigate (i) ideal van der Waals clusters of the type ArnKrm ( n,m={0,1,2,3,4} and 2?n+m?4), (ii) the effect of DCACP's on covalent bonds and conformers of the hydrocarbon mol. cyclooctatetraene which features a system of p bonds, and (iii) the competition of simultaneous electrostatic and dispersion forces for the equil. structure and transition states of the hydrogen bromide dimer (HBr)2. In all cases, the performance of the DCACP's to these extended set of systems is remarkably good. [on SciFinder (R)]

  • Details
  • Metrics
Type
research article
DOI
10.1103/PhysRevB.71.195119
Web of Science ID

WOS:000230244100048

Author(s)
von Lilienfeld, O. Anatole  
Tavernelli, Ivano  
Rothlisberger, Ursula  
Sebastiani, Daniel
Date Issued

2005

Published in
Physical Review B
Volume

71

Issue

19

Start page

195119/1

End page

195119/7

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
LCBC  
Available on Infoscience
February 27, 2006
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/226231
Logo EPFL, École polytechnique fédérale de Lausanne
  • Contact
  • infoscience@epfl.ch

  • Follow us on Facebook
  • Follow us on Instagram
  • Follow us on LinkedIn
  • Follow us on X
  • Follow us on Youtube
AccessibilityLegal noticePrivacy policyCookie settingsEnd User AgreementGet helpFeedback

Infoscience is a service managed and provided by the Library and IT Services of EPFL. © EPFL, tous droits réservés