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Approximating Quasiparticle and Excitation Energies from Ground State Generalized Kohn-Sham Calculations
Quasiparticle energies and fundamental band gaps in particular are critical properties of molecules and materials. It was rigorously established that the generalized Kohn-Sham HOMO and LUMO orbital energies are the chemical potentials of electron removal and addition and thus good approximations to...
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| Publicado no: | J Phys Chem A |
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| Main Authors: | , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2019
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6445661/ https://ncbi.nlm.nih.gov/pubmed/30589546 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jpca.8b10380 |
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