4.2 Article

Electron localizability indicator for correlated wavefunctions. I. Parallel-spin pairs

期刊

THEORETICAL CHEMISTRY ACCOUNTS
卷 112, 期 5-6, 页码 453-459

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SPRINGER
DOI: 10.1007/s00214-004-0615-y

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electron localizability indicator; configuration interaction; electron localization function

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The electron localizability indicator (ELI) is based on a functional of the same-spin pair density. It reflects the correlation of the motion of same-spin electrons. In the Hartree-Fock approximation the ELI can be related to the electron localization function (ELF). For correlated wavefunctions the ELI formula differs from the one for the ELF.

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