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Effective 1D Time-Dependent Schrödinger Equations for 3D Geometrically Correlated Systems
The so-called Born–Huang ansatz is a fundamental tool in the context of ab-initio molecular dynamics, viz., it allows effectively separating fast and slow degrees of freedom and thus treating electrons and nuclei with different mathematical footings. Here, we consider the use of a Born–Huang-like ex...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
MDPI
2020
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7372348/ https://www.ncbi.nlm.nih.gov/pubmed/32645915 http://dx.doi.org/10.3390/ma13133033 |