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Zeitschrift für Physik B Condensed Matter

Local anharmonic vibrations strong correlations and superconductivity: A quantum simulation study

M. Frick, Wolfgang von der Linden, I. Morgenstern, Hans A. De Raedt

Published Oct 1, 1990• 32 citations
Publisher
DOI
10.1007/bf01390812

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We study energy transport in a chain of quantum harmonic and anharmonic oscillators where the anharmonicity is induced by interaction between local vibrational states of the chain. Using adiabatic elimination and numerical simulations with matrix product states, we show how strong interactions significantly slow down the relaxation dynamics (with the emergence of a different time scale) and can alter the properties of the steady state. We also show that steady-state properties are completely different depending on the order in which the limits of infinite time and infinite interaction are taken.
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 multiconfigurational 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.