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...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2020-07-01
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| Series: | Materials |
| Subjects: | |
| Online Access: | https://www.mdpi.com/1996-1944/13/13/3033 |