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Quantum Computation of Electronic Transitions Using a Variational Quantum Eigensolver.
R. Parrish, E. Hohenstein, P. McMahon, T. Martínez·January 4, 2019·DOI: 10.1103/PhysRevLett.122.230401
PhysicsMedicine
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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.