title: Delocalization error of density-functional approximations: a distinct manifestation in hydrogen molecular chains.
abstract: Delocalization error is one of the major sources of inaccuracy for mainstream density functional approximations and it is responsible for many of the most glaring failures. Quantitative identification of delocalization error in chemical species and analysis of its influence on calculated thermodynamic properties have remained scarce. In this work we demonstrate unambiguously the effect of delocalization error on a series of hydrogen molecular chains and elucidate the underlying relationship between the error magnitude and system geometry. This work stresses the necessity of minimizing delocalization error associated with density functional approximations.
authors.affiliation: Hefei National Laboratory for Physical Sciences at the Microscale, University of Science and Technology of China, Hefei, Anhui 230026, China. xz58@ustc.edu.cn
authors.forename: Xiao
authors.initials: X
authors.lastname: Zheng
authors.forename: Min
authors.initials: M
authors.lastname: Liu
authors.forename: Erin R
authors.initials: ER
authors.lastname: Johnson
authors.forename: Julia
authors.initials: J
authors.lastname: Contreras-García
authors.forename: Weitao
authors.initials: W
authors.lastname: Yang