Reduced density matrix and combined dynamics of electrons and nuclei
Nuclear dynamics is incorporated into an efficient density matrix formalism of electronic dynamics which has been applied to molecular systems containing thousands of atoms. The formalism for the combined dynamics of electrons and nuclei is derived from the Dirac–Frenkel variational principle. The s...
| Main Authors: | , , |
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| Other Authors: | |
| Format: | Journal Article |
| Language: | English |
| Published: |
2011
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| Subjects: | |
| Online Access: | https://hdl.handle.net/10356/92416 http://hdl.handle.net/10220/6751 |