Multi-configuration electron-nuclear dynamics: an open-shell approach
The multi-configuration electron-nuclear dynamics for open shell systems with a spin-unrestricted formalism is described. The mean fields are evaluated using second-order reduced density matrices for electronic and nuclear degrees of freedom. Applications to light-element diatomics including equilib...
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| Main Authors: | , , , |
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| Format: | Article (Journal) |
| Language: | English |
| Published: |
15 October 2021
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| In: |
The journal of chemical physics
Year: 2021, Volume: 155, Issue: 15, Pages: 1-11 |
| ISSN: | 1089-7690 |
| DOI: | 10.1063/5.0063478 |
| Online Access: | Verlag, lizenzpflichtig, Volltext: https://doi.org/10.1063/5.0063478 Verlag, lizenzpflichtig, Volltext: https://aip.scitation.org/doi/10.1063/5.0063478 
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| Author Notes: | Cong Wang, Inga S. Ulusoy, Lucas E. Aebersold, and Angela K. Wilson |
| Summary: | The multi-configuration electron-nuclear dynamics for open shell systems with a spin-unrestricted formalism is described. The mean fields are evaluated using second-order reduced density matrices for electronic and nuclear degrees of freedom. Applications to light-element diatomics including equilibrium geometries, electronic energies, dipole moments, and absorption spectra are presented. The von Neumann entropies for different spin states of a LiH molecule are compared. |
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| Item Description: | Gesehen am 26.11.2021 |
| Physical Description: | Online Resource |
| ISSN: | 1089-7690 |
| DOI: | 10.1063/5.0063478 |