Quantum Computation of Electronic Transitions Using a Variational Quantum Eigensolver

Robert M. Parrish, Edward G. Hohenstein, Peter L. McMahon, Todd J. Martı́nez

Type: Article

Publication Date: 2019-06-12

Citations: 229

DOI: https://doi.org/10.1103/physrevlett.122.230401

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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Physical Review Letters - View - PDF
arXiv (Cornell University) - View - PDF
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