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Simulation of X-ray absorption spectra with orthogonality constrained density functional theory
Orthogonality constrained density functional theory (OCDFT) is a variational time-independent approach for the computation of electronic excited states. In this work we extend OCDFT to compute core-excited states and generalize the original formalism to determine multiple excited states. Benchmark c...
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| Publicat a: | Phys Chem Chem Phys |
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| Autors principals: | , |
| Format: | Artigo |
| Idioma: | Inglês |
| Publicat: |
2015
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| Matèries: | |
| Accés en línia: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4449318/ https://ncbi.nlm.nih.gov/pubmed/25690350 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1039/c4cp05509h |
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