Journal
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
Volume 109, Issue 11, Pages 2340-2347Publisher
WILEY-BLACKWELL
DOI: 10.1002/qua.22223
Keywords
electron localization; Fermi-hole; ELF
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Funding
- Agence Nationale de la Recherche (ANR, in the framework of the project WADEMECOM) [ANR-07-BLAN-0272]
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The localization tensor, which is a global measure of the itinerant character of the electrons, has been defined by Resta as the second cumulant moment of the position operator per electron. It seems to be a meaningful parameter not only for solids but also for finite molecular systems. In the independent-particle limit, this quantity can be interpreted as the density-weighted average of the second moment of the exchange hole. After examining several possible local measures based on the moment analysis of the exchange hole, it turns out that the density weighted squared exchange hole dipole moment might be a useful local indicator of electron localization. (C) 2009 Wiley Periodicals, Inc. Int J Quantum Chem 109:2340-2347, 2009
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