title: Local scaling correction for reducing delocalization error in density functional approximations.
abstract: Delocalization error is one of the most fundamental and dominant errors that plagues presently used density functional approximations. It is responsible for a large class of problems in the density functional theory calculations. For an effective and universal alleviation of the delocalization error, we develop a local scaling correction scheme by imposing the Perdew-Parr-Levy- Balduz linearity condition to local regions of a system. Our novel scheme is applicable to various mainstream density functional approximations. It substantially reduces the delocalization error, as exemplified by the significantly improved description of dissociating molecules, transition-state species, and charge-transfer systems. The usefulness of our novel scheme affirms that the explicit treatment of fractional electron distributions is essentially important for reducing the intrinsic delocalization error associated with approximate density functionals.
authors.affiliation: Department of Chemistry, Duke University, Durham, North Carolina 27708, USA.
authors.forename: Chen
authors.initials: C
authors.lastname: Li
authors.affiliation: Hefei National Laboratory for Physical Sciences at the Microscale, University of Science and Technology of China, Hefei, Anhui 230026, China and Synergetic Innovation Center of Quantum Information and Quantum Physics, University of Science and Technology of China, Hefei, Anhui 230026, China.
authors.forename: Xiao
authors.initials: X
authors.lastname: Zheng
authors.affiliation: Department of Chemistry, Lensfield Road, University of Cambridge, Cambridge CB2 1EW, United Kingdom.
authors.forename: Aron J
authors.initials: AJ
authors.lastname: Cohen
authors.affiliation: Departamento de Química and Instituto de Física de la Materia Condensada (IFIMAC), Universidad Autónoma de Madrid, 28049 Madrid, Spain.
authors.forename: Paula
authors.initials: P
authors.lastname: Mori-Sánchez
authors.affiliation: Department of Chemistry, Duke University, Durham, North Carolina 27708, USA and Key Laboratory of Theoretical Chemistry of Environment, School of Chemistry and Environment, South China Normal University, Guangzhou 510006, China.
authors.forename: Weitao
authors.initials: W
authors.lastname: Yang