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The Pauli Exclusion Principle ensures that orbital occupations arise from a physically real- istic quantum system. There are additional conditions, motivated by quantum information theory, that are necessary for electron occupations to arise out of pure quantum states that are said to generalize the Pauli principle. Our work with Generalized Pauli conditions has lead us to develop electronic structure theories that are able to, i) recover many-body correla- tion energies, ii) derive sufficient conditions for openness in a quantum system, iii) formulate a geometric perspective on energy transfer, and, iv) highlight the structural complexity of excited state spectra, from one-electron theories.
| Advisor: | Mazziotti, David A. |
| Commitee: | Berkelbach, Tim, Schuster, David |
| School: | The University of Chicago |
| Department: | Chemistry |
| School Location: | United States -- Illinois |
| Source: | DAI-B 79/01(E), Dissertation Abstracts International |
| Source Type: | DISSERTATION |
| Subjects: | Physical chemistry |
| Keywords: | Electronic structure, Open quantum systems, Pauli exclusion principle, Quantum information theory |
| Publication Number: | 10602042 |
| ISBN: | 9780355234084 |
