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Analysis and Visualization of Energy Densities. I. Insights from Real-Time Time-Dependent Density Functional Theory Simulations()
In this article, we report a scheme to analyze and visualize the energy density fluctuations during the real-time time-dependent density functional theory (RT-TDDFT) simulations. Using Ag(4)–N(2) complexes as examples, it is shown that the grid-based Kohn-Sham energy density can be computed at each...
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| Publicado no: | Phys Chem Chem Phys |
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| Main Authors: | , , , , , , , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2020
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC7722154/ https://ncbi.nlm.nih.gov/pubmed/33170198 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1039/d0cp04206d |
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