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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| Format: | Article |
| Language: | English |
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MDPI AG
2022-12-01
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| Series: | Hydrogen |
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| Online Access: | https://www.mdpi.com/2673-4141/4/1/2 |