Repository logo
Log In
  1. Home
  2. Unibas
  3. Publications
  4. Optimization of effective atom centered potentials for london dispersion forces in density functional theory
 
  • Details

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

Date Issued
2004-01-01
Author(s)
von Lilienfeld, O. Anatole  
Tavernelli, Ivano
Rothlisberger, Ursula
Sebastiani, Daniel
DOI
10.1103/physrevlett.93.153004
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.
File(s)
Loading...
Thumbnail Image
Name

PhysRevLett.93.153004_1_.pdf

Size

292.27 KB

Format

Adobe PDF

Bitstream License

IN_COPYRIGHT

University of Basel

edoc
Open Access Repository University of Basel

  • About edoc
  • About Open Access at the University of Basel
  • edoc Policy

Built with DSpace-CRIS software - Extension maintained and optimized by 4Science

  • Privacy policy
  • End User Agreement