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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| Veröffentlicht in: | The Journal of chemical physics Jg. 126; H. 3; S. 034101 |
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| Hauptverfasser: | , |
| Format: | Journal Article |
| Sprache: | Englisch |
| Veröffentlicht: |
United States
21.01.2007
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| ISSN: | 0021-9606 |
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| Abstract | 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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| AbstractList | 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. 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.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. |
| Author | Breidbach, J Cederbaum, L S |
| Author_xml | – sequence: 1 givenname: J surname: Breidbach fullname: Breidbach, J email: joerg.breidbach@pci.uni-heidelberg.de organization: Theoretische Chemie, Physikalisch-Chemisches Institut, Universität Heidelberg, Im Neuenheimer Feld 229, D-69120 Heidelberg, Germany. joerg.breidbach@pci.uni-heidelberg.de – sequence: 2 givenname: L S surname: Cederbaum fullname: Cederbaum, L S |
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| Title | Migration of holes: numerical algorithms and implementation |
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