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Visualizing atomic sizes and molecular shapes with the classical turning surface of the Kohn–Sham potential
The Kohn–Sham potential [Formula: see text] is the effective multiplicative operator in a noninteracting Schrödinger equation that reproduces the ground-state density of a real (interacting) system. The sizes and shapes of atoms, molecules, and solids can be defined in terms of Kohn–Sham potentials...
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| Vydáno v: | Proc Natl Acad Sci U S A |
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| Hlavní autoři: | , , , |
| Médium: | Artigo |
| Jazyk: | Inglês |
| Vydáno: |
National Academy of Sciences
2018
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| Témata: | |
| On-line přístup: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6294941/ https://ncbi.nlm.nih.gov/pubmed/30463943 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1073/pnas.1814300115 |
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