Selecting a handful of Pauli terms from the problem Hamiltonian yields short-depth VQE trial wavefunctions that reach chemical accuracy for H2, LiH, and H2O, with only four variational parameters for LiH.
Quantum Computation of Electronic Transitions using a Variational Quantum Eigensolver
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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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Short-depth trial-wavefunctions for the variational quantum eigensolver based on the problem Hamiltonian
Selecting a handful of Pauli terms from the problem Hamiltonian yields short-depth VQE trial wavefunctions that reach chemical accuracy for H2, LiH, and H2O, with only four variational parameters for LiH.