Quantum Computation of Electronic Transitions Using a Variational Quantum Eigensolver

Robert M. Parrish, Edward G. Hohenstein, Peter L. McMahon, and Todd J. Martínez
Phys. Rev. Lett. 122, 230401 – Published 12 June 2019
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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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  • Received 4 January 2019
  • Revised 10 April 2019

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

© 2019 American Physical Society

Physics Subject Headings (PhySH)

Interdisciplinary PhysicsPhysics of Living SystemsQuantum Information, Science & TechnologyAtomic, Molecular & Optical

Authors & Affiliations

Robert M. Parrish1,2,3,*, Edward G. Hohenstein1,2, Peter L. McMahon4,3, and Todd J. Martínez1,2

  • 1Department of Chemistry and the PULSE Institute, Stanford University, Stanford, California, 94305, USA
  • 2SLAC National Accelerator Laboratory, Menlo Park, California, 94025, USA
  • 3QC Ware Corporation, Palo Alto, California 94301, USA
  • 4E. L. Ginzton Laboratory, Stanford University, Stanford, California, 94305, USA

  • *rob.parrish@qcware.com

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Issue

Vol. 122, Iss. 23 — 14 June 2019

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