title: Prediction of the derivative discontinuity in density functional theory from an electrostatic description of the exchange and correlation potential.
abstract: We propose an approach to approximate the exchange and correlation (XC) term in density functional theory. The XC potential is considered as an electrostatic potential, generated by a fictitious XC density, which is in turn a functional of the electronic density. We apply the approach to develop a correction scheme that fixes the asymptotic behavior of any approximated XC potential for finite systems. Additionally, the correction procedure gives the value of the XC derivative discontinuity; therefore, it can directly predict the fundamental gap as a ground-state property.
authors: Department of Chemistry and Chemical Biology, Harvard University, 12 Oxford Street, Cambridge, Massachusetts 02138, USA. xavier@tddft.org
authors: Xavier
authors: X
authors: Andrade
authors: Alán
authors: A
authors: Aspuru-Guzik
mesh_terms: D002627:Chemistry, Physical; D004583:Electrons; D011789:Quantum Theory; D055672:Static Electricity; D013816:Thermodynamics