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Molecular Structure Optimization Based on Electrons–Nuclei Quantum Dynamics Computation
[Image: see text] A new concept of the molecular structure optimization method based on quantum dynamics computations is presented. Nuclei are treated as quantum mechanical particles, as are electrons, and the many-body wave function of the system is optimized by the imaginary time evolution method....
| Autores principales: | , , , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2022
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9202041/ https://www.ncbi.nlm.nih.gov/pubmed/35722014 http://dx.doi.org/10.1021/acsomega.2c01546 |