Quantum Computation of Electronic Transitions using a Variational Quantum Eigensolver

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.

Updated with addl references and SI case study of H-aggregate BChl-a stack

References in corpus (4)

• Simulated Quantum Computation of Molecular Energies
• Dephasing assisted transport: Quantum networks and biomolecules
• Highly efficient energy excitation transfer in light-harvesting complexes: The fundamental role of noise-assisted transport
• Heat-bath Configuration Interaction: An efficient selected CI algorithm inspired by heat-bath sampling

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