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Wuli huaxue xuebao
The electron localization function (ELF) is an important tool to study electronic structure. In this article, the concept of electron localization is introduced and the overlap between the physical meaning and functional form of the ELF is discussed in detail from two points of view: electron pair density and kinetic energy density. Additionally, we extend the ELF to a generalized spin-polarized form. From case studies we found that the reference term plays an important role in the ELF. Adoi:10.3866/pku.whxb20112786 fatcat:k6guaq4zuzcsppggewhvpdu6vi