2019
DOI: 10.1103/physrevlett.122.230401
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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.T… Show more

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Cited by 276 publications
(255 citation statements)
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References 83 publications
(107 reference statements)
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“…These methods exhibit a natural adaptation to device parameters as well as intrinsic robustness to systematic errors that make them attractive candidates. Since their inception, they have been extended to treat excited states [25][26][27] and different problem areas [28,29], and have been demonstrated on numerous experimental architectures [22,26,[30][31][32][33].…”
Section: Introductionmentioning
confidence: 99%
“…These methods exhibit a natural adaptation to device parameters as well as intrinsic robustness to systematic errors that make them attractive candidates. Since their inception, they have been extended to treat excited states [25][26][27] and different problem areas [28,29], and have been demonstrated on numerous experimental architectures [22,26,[30][31][32][33].…”
Section: Introductionmentioning
confidence: 99%
“…The θ (i) values that parametrize each basis function φ i (θ (i) ) can then be optimized by a classical outer loop to lower the energy further, solving a new generalized eigenvalue problem at each step. Our approach shares similarities with recent work in NISQ-era variational algorithms that involve solving generalized eigenvalue problems [16,22,23], as well as a technique from classical quantum chemistry known as non-orthogonal configuration interaction [24][25][26] (NOCI). However, our approach also differs from this work in some key respects.…”
Section: Introductionmentioning
confidence: 94%
“…Most importantly, we make no assumptions about the form of the component wavefunctions |φ i , other than that they have efficient quantum circuit implementations. In the context of quantum algorithms, prior work has assumed that these wavefunctions are generated by excitations from a fixed reference state [16], by imaginary time evolution [22], or by the simultaneous rotation of a set of orthogonal reference wavefunctions [23].…”
Section: Introductionmentioning
confidence: 99%
“…Nach diesem Prinzip arbeiten die derzeit vielversprechendsten Algorithmen -z. B. VQE (Variational Quantum Eigensolver) [12], verschiedene QNN-Varianten (Quan-Abb. 1 Schematische Darstellung des Prinzips der hybriden quantenklassischen Algorithmen.…”
Section: Hybride Algorithmen -Simulation Maschinelles Lernen Optimiunclassified