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arXiv · 1901.01234

Quantum Computation of Electronic Transitions using a Variational Quantum Eigensolver

Robert M. Parrish·Edward G. Hohenstein·Peter L. McMahon·Todd J. Martinez
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Abstract

We develop an extension of the variational quantum eigensolver (VQE) algorithm - multistate, contracted VQE (MC-VQE) - that allows for the efficient computation of the transition energies between the ground state and several low-lying excited states of a molecule, as well as the oscillator strengths associated with these transitions. We numerically simulate MC-VQE by computing the absorption spectrum of an ab initio exciton model of an 18-chromophore light-harvesting complex from purple photosynthetic bacteria.

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Robert M. Parrish, Edward G. Hohenstein, Peter L. McMahon, Todd J. Martinez. 2019-01-04. Quantum Computation of Electronic Transitions using a Variational Quantum Eigensolver. https://doi.org/10.1103/physrevlett.122.230401

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