Quantum Computation of Electronic Transitions Using a Variational Quantum Eigensolver

2019/01/31 by Robert M. Parrish, Edward G. Hohenstein, Peter L. McMahon +2 · 3 citations
Computer Science · Physics and Astronomy · #Algorithm #Computation #Computational science #Computer science #Electronic structure #Mechanical and Optical Resonators #Physics #Quantum #Quantum Computing Algorithms and Architecture #Quantum Information and Cryptography #Quantum algorithm #Quantum computer #Quantum mechanics #quant-ph

paper · pdf · doi:10.1103/physrevlett.122.230401

published as Phys. Rev. Lett. 122, 230401 (2019) · Updated with addl references and SI case study of H-aggregate BChl-a stack

arxiv created 2019/04/10 · openalex publication_date 2019/06/12 · arxiv updated 2019/06/19 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05

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.

Citations

• Entanglement and entangling power of the dynamics in light-harvesting complexes
• Simulated Quantum Computation of Molecular Energies
• Quantum Chemistry on Graphical Processing Units. 3. Analytical Energy Gradients, Geometry Optimization, and First Principles Molecular Dynamics
• Quantum algorithms for fermionic simulations
• Towards Quantum Chemistry on a Quantum Computer
• A variational eigenvalue solver on a photonic quantum processor
• Self-Consistent Equations Including Exchange and Correlation Effects
• Postponing the orthogonality catastrophe: efficient state preparation for electronic structure simulations on quantum devices

Cited by

• Quantum algorithms for the generalized eigenvalue problem
• Penalty methods for a variational quantum eigensolver
• Symmetry-adapted variational quantum eigensolver