Migration of holes: numerical algorithms and implementation
A hole created in a system, for instance by ionization, can migrate through the system solely driven by many-electron effects. The implementation of the theory of charge migration and the numerical algorithms used are described in detail. A description of the ab initio calculation of charge migratio...
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| Published in: | The Journal of chemical physics Vol. 126; no. 3; p. 034101 |
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| Main Authors: | , |
| Format: | Journal Article |
| Language: | English |
| Published: |
United States
21.01.2007
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| ISSN: | 0021-9606 |
| Online Access: | Get more information |
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| Summary: | A hole created in a system, for instance by ionization, can migrate through the system solely driven by many-electron effects. The implementation of the theory of charge migration and the numerical algorithms used are described in detail. A description of the ab initio calculation of charge migration in realistic systems is presented for several examples and the underlying mechanisms of charge migration are identified and interpreted using theoretical models. In all cases studied the migration is found to be ultrafast. |
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| Bibliography: | ObjectType-Article-1 SourceType-Scholarly Journals-1 ObjectType-Feature-2 content type line 23 |
| ISSN: | 0021-9606 |
| DOI: | 10.1063/1.2428292 |