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

O. Anatole von Lilienfeld; Ivano Tavernelli; Ursula Röthlisberger; Daniel Sebastiani

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.

Keywords

Density functional theoryArgonOrbital-free density functional theoryDissociation (chemistry)Atom (system on chip)Perturbation theory (quantum mechanics)Atomic physicsLondon dispersion forceHybrid functionalGraphiteBenzeneMaterials sciencePhysicsMolecular physicsQuantum mechanicsChemistryvan der Waals forceMoleculePhysical chemistry

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Publication Info

Year: 2004
Type: article
Volume: 93
Issue: 15
Pages: 153004-153004
Citations: 518
Access: Closed

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APA Style

                            
                                
                                    O. Anatole von Lilienfeld, 
                                
                                    Ivano Tavernelli, 
                                
                                    Ursula Röthlisberger
                                
                                et al.
                            
                            (2004). 
                            Optimization of Effective Atom Centered Potentials for London Dispersion Forces in Density Functional Theory. 
                            Physical Review Letters
                            , 93
                            (15)
                            , 153004-153004.
                            https://doi.org/10.1103/physrevlett.93.153004
                        

Identifiers

DOI: 10.1103/physrevlett.93.153004