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

2004/10/07 by O. Anatole von Lilienfeld, Ivano Tavernelli, Ursula Röthlisberger +1 · 3 citations
Chemistry · Materials Science · Physics and Astronomy · #Advanced Chemical Physics Studies #Argon #Atom (system on chip) #Atomic physics #Benzene #Boron and Carbon Nanomaterials Research #Chemistry #Density functional theory #Dissociation (chemistry) #Graphite #Hybrid functional #London dispersion force #Materials science #Molecular physics #Molecule #Orbital-free density functional theory #Perturbation theory (quantum mechanics) #Physical chemistry #Physics #Quantum mechanics #Quantum, superfluid, helium dynamics #van der Waals force

paper · doi:10.1103/physrevlett.93.153004

openalex publication_date 2004/10/07 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/26

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.

Citations

• Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

Cited by

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• Force correcting atom centred potentials for generalised gradient approximated density functional theory: Approaching hybrid functional accuracy for geometries and harmonic frequencies in small chlorofluorocarbons
• Density functional theory [wikipedia]