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research article
Optimization of Effective Atom Centered Potentials for London Dispersion Forces in Density Functional Theory
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)]
Type
research article
Web of Science ID
WOS:000224341600022
Authors
Publication date
2004
Published in
Volume
93
Issue
15
Start page
153004/1
End page
153004/4
Peer reviewed
REVIEWED
EPFL units
Available on Infoscience
February 27, 2006
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