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Appropriate constraints for variational optimization of electronic density matrices and electron densities
Euler equations characteristic of the electronic reduced density matrix have previously been obtained by minimizing an energy functional subject to trace constraints 〈P(K)〉 = N, in which N is the number of particles. It is shown that these constraints are inadequate to exclude variations that violat...
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| Autor principal: | |
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| Format: | Artigo |
| Idioma: | Inglês |
| Publicat: |
1982
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| Matèries: | |
| Accés en línia: | https://ncbi.nlm.nih.gov/pmc/articles/PMC347129/ https://ncbi.nlm.nih.gov/pubmed/16593242 |
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