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Excited-State Potential Energy Surfaces, Conical Intersections, and Analytical Gradients from Ground-State Density Functional Theory
Kohn–Sham density functional theory (KS-DFT) has been a well-established theoretical foundation for ground-state electronic structure and has achieved great success in practical calculations. Recently, utilizing the eigenvalues from KS or generalized KS (GKS) calculations as an approximation to the...
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| Опубликовано в: : | J Phys Chem Lett |
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| Главные авторы: | , |
| Формат: | Artigo |
| Язык: | Inglês |
| Опубликовано: |
2019
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| Предметы: | |
| Online-ссылка: | https://ncbi.nlm.nih.gov/pmc/articles/PMC7449530/ https://ncbi.nlm.nih.gov/pubmed/31038964 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jpclett.9b00712 |
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