Classical Nuclear Motion: Comparison to Approaches with Quantum Mechanical Nuclear Motion
Ab initio molecular dynamics combines a classical description of nuclear motion with a density-functional description of the electronic cloud. This approach nicely describes chemical reactions. A possible conclusion is that a quantum mechanical description of nuclear motion is not needed. Using Occa...
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| Autor principal: | |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
MDPI AG
2022-12-01
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| coleção: | Hydrogen |
| Assuntos: | |
| Acesso em linha: | https://www.mdpi.com/2673-4141/4/1/2 |
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