Analog quantum simulation of non-Condon effects in molecular spectroscopy

Abstract

In this work, we present a linear optical implementation for analog quantum simulation of molecular vibronic spectra, incorporating the non-Condon scattering operation with a quadratically small truncation error. Thus far, analog and digital quantum algorithms for achieving quantum speedup have been suggested only in the Condon regime, which refers to a transition dipole moment that is independent of nuclear coordinates. For analog quantum optical simulation beyond the Condon regime (i.e., non-Condon transitions) the resulting non-unitary scattering operations must be handled appropriately in a linear optical network. In this paper, we consider the first and second-order Herzberg-Teller expansions of the transition dipole moment operator for the non-Condon effect, for implementation on linear optical quantum hardware. We believe the method opens a new way to approximate arbitrary non-unitary operations in analog and digital quantum simulations. We report in-silico simulations of the vibronic spectra for naphthalene, phenanthrene, and benzene to support our findings.

16 pages, 5 figures

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