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/content/aip/journal/jcp/135/8/10.1063/1.3630117
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/content/aip/journal/jcp/135/8/10.1063/1.3630117
2011-08-25
2016-09-30

Abstract

We develop a new density-functional approach combining physical insight from chemical structure with treatment of multi-reference character by real-space modeling of the exchange-correlation hole. We are able to recover, for the first time, correct fractional-charge and fractional-spin behaviour for atoms of groups 1 and 2. Based on Becke's non-dynamical correlation functional [A. D. Becke, J. Chem. Phys.119, 2972 (2003)]10.1063/1.1589733 and explicitly accounting for core-valence separation and pairing effects, this method is able to accurately describe dissociation and strong correlation in s-shell many-electron systems.

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