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The implementation of a self-consistent constricted variational density functional theory for the description of excited states
We present here the implementation of a self-consistent approach to the calculation of excitation energies within regular Kohn-Sham density functional theory. The method is based on the n-order constricted variational density functional theory (CV(n)-DFT) [T. Ziegler, M. Seth, M. Krykunov, J. Autsch...
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| Главные авторы: | , , |
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| Формат: | Artigo |
| Язык: | Inglês |
| Опубликовано: |
American Institute of Physics
2012
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| Предметы: | |
| Online-ссылка: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3327271/ https://ncbi.nlm.nih.gov/pubmed/22462835 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.3696967 |
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