Related papers: Vibrational Entanglement through the Lens of Quantum Information Measures

Vibrational Entanglement through the Lens of Quantum Information Measures

URL: http://arxiv.org/abs/2405.02031v1
Date: Fri, 3 May 2024 12:06:32 GMT
Title: Vibrational Entanglement through the Lens of Quantum Information Measures
Authors: Nina Glaser, Alberto Baiardi, Annina Z. Lieberherr, Markus Reiher,
Abstract summary: We introduce a quantum information analysis of vibrational wave functions to understand complex vibrational spectra of molecules with strong anharmonic couplings and vibrational resonances. 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.
Score: 0.0
License: http://arxiv.org/licenses/nonexclusive-distrib/1.0/
Abstract: 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.

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