Vibrational Entanglement through the Lens of Quantum Information Measures
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arXiv
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| Autori principali: | , , , |
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| Natura: | Preprint |
| Pubblicazione: |
2024
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| _version_ | 1866909250142339072 |
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| author | Glaser, Nina Baiardi, Alberto Lieberherr, Annina Z. Reiher, Markus |
| author_facet | Glaser, Nina Baiardi, Alberto Lieberherr, Annina Z. Reiher, Markus |
| contents | We introduce a quantum information analysis of vibrational wave functions to understand complex vibrational spectra of molecules with strong anharmonic couplings and vibrational resonances. For this purpose, we define one- and two-modal entropies to guide the identification of strongly coupled vibrational modes and to characterize correlations within modal basis sets. We evaluate these descriptors for multi-configurational vibrational wave functions which we calculate with the n-mode vibrational density matrix renormalization group algorithm. Based on the quantum information measures, we present a vibrational entanglement analysis of the vibrational ground and excited states of CO2, which display strong anharmonic effects due to the symmetry-induced and accidental (near-) degeneracies. We investigate the entanglement signature of the Fermi resonance and discuss the maximally entangled state arising from the two degenerate bending modes. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2405_02031 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Vibrational Entanglement through the Lens of Quantum Information Measures Glaser, Nina Baiardi, Alberto Lieberherr, Annina Z. Reiher, Markus Chemical Physics Computational Physics Quantum Physics We introduce a quantum information analysis of vibrational wave functions to understand complex vibrational spectra of molecules with strong anharmonic couplings and vibrational resonances. For this purpose, we define one- and two-modal entropies to guide the identification of strongly coupled vibrational modes and to characterize correlations within modal basis sets. We evaluate these descriptors for multi-configurational vibrational wave functions which we calculate with the n-mode vibrational density matrix renormalization group algorithm. Based on the quantum information measures, we present a vibrational entanglement analysis of the vibrational ground and excited states of CO2, which display strong anharmonic effects due to the symmetry-induced and accidental (near-) degeneracies. We investigate the entanglement signature of the Fermi resonance and discuss the maximally entangled state arising from the two degenerate bending modes. |
| title | Vibrational Entanglement through the Lens of Quantum Information Measures |
| topic | Chemical Physics Computational Physics Quantum Physics |
| url | https://arxiv.org/abs/2405.02031 |