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  4. Optimization of Effective Atom Centered Potentials for London Dispersion Forces in Density Functional Theory
 
research article

Optimization of Effective Atom Centered Potentials for London Dispersion Forces in Density Functional Theory

Von Lilienfeld, O. Anatole  
•
Tavernelli, Ivano  
•
Rothlisberger, Ursula  
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2004
Physical Review Letters

We add an effective atom-centered nonlocal term to the exchange-correlation potential in order to cure the lack of London dispersion forces in std. d. functional theory. Calibration of this long-range correction is performed using d. functional perturbation theory and an arbitrary ref. Without any prior assignment of types and structures of mol. fragments, our cor. generalized gradient approxn. d. functional theory calcns. yield correct equil. geometries and dissocn. energies of argon-argon, benzene-benzene, graphite-graphite, and argon-benzene complexes. [on SciFinder (R)]

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Type
research article
DOI
10.1103/PhysRevLett.93.153004
Web of Science ID

WOS:000224341600022

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

2004

Published in
Physical Review Letters
Volume

93

Issue

15

Start page

153004/1

End page

153004/4

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/20.500.14299/226215
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