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RESEARCH PRODUCT

Universal correction for the Becke-Johnson exchange potential

Stefano PittalisEsa RäsänenCesar Ramon Proetto

subject

PhysicsChemical Physics (physics.chem-ph)Condensed Matter - Materials ScienceHydrogenCondensed Matter - Mesoscale and Nanoscale PhysicsGeneral Physics and Astronomychemistry.chemical_elementMaterials Science (cond-mat.mtrl-sci)FOS: Physical sciencesElectronElectronic structure//purl.org/becyt/ford/1.3 [https]DFTMagnetic field//purl.org/becyt/ford/1 [https]Chain (algebraic topology)chemistryElectric fieldQuantum electrodynamicsPhysics - Chemical PhysicsMesoscale and Nanoscale Physics (cond-mat.mes-hall)Density functional theoryBecke-Johnson exchange potentialPhysical and Theoretical Chemistry

description

The Becke-Johnson exchange potential [A. D. Becke and E. R. Johnson, J. Chem. Phys. 124, 221101 (2006)] has been successfully used in electronic structure calculations within density-functional theory. However, in its original form, the potential may dramatically fail in systems with non-Coulombic external potentials, or in the presence of external magnetic or electric fields. Here, we provide a system-independent correction to the Becke-Johnson approximation by (i) enforcing its gauge-invariance and (ii) making it exact for any single-electron system. The resulting approximation is then better designed to deal with current-carrying states and recovers the correct asymptotic behavior for systems with any number of electrons. Tests of the resulting corrected exchange potential show very good results for a hydrogen chain in an electric field and for a four-electron harmonium in a magnetic field. Fil: E. Rasanen. Universidad de Jyvaskyla; Finlandia Fil: S. Pittalis. University of Missouri; Estados Unidos. Freie Universität Berlin; Alemania. European Theoretical Spectroscopy Facility; Estados Unidos Fil: Proetto, Cesar Ramon. European Theoretical Spectroscopy Facility; Estados Unidos. Freie Universität Berlin; Alemania. Comisión Nacional de Energía Atómica. Centro Atómico Bariloche; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Patagonia Norte; Argentina

yearjournalcountryeditionlanguage
2010-01-28
10.1063/1.3300063http://arxiv.org/abs/0909.1477