Migration of holes: Formalism, mechanisms, and illustrative applications

A hole created in a system, for instance by ionization, can migrate through the system solely driven by electron correlation. The theory describing this migration is derived and cast into a form amenable to ab initio calculations. Three different basic mechanisms of hole migration are presented and...

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Bibliographic Details
Published in:The Journal of chemical physics 2003-03, Vol.118 (9), p.3983-3996
Main Authors: Breidbach, J., Cederbaum, L. S.
Format: Article
Language:English
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Summary:A hole created in a system, for instance by ionization, can migrate through the system solely driven by electron correlation. The theory describing this migration is derived and cast into a form amenable to ab initio calculations. Three different basic mechanisms of hole migration are presented and analyzed. The results of ab initio calculations on hole migration in realistic systems are discussed. In all cases studied the migration is ultrafast.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.1540618