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Title: 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. Here, 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

Authors:
 [1];  [2];  [3];  [2]
  1. Stanford Univ., Stanford, CA (United States); SLAC National Accelerator Lab., Menlo Park, CA (United States); QC Ware Corp., Palo Alto, CA (United States)
  2. Stanford Univ., Stanford, CA (United States); SLAC National Accelerator Lab., Menlo Park, CA (United States)
  3. Stanford Univ., Stanford, CA (United States); QC Ware Corp., Palo Alto, CA (United States)
Publication Date:
Research Org.:
SLAC National Accelerator Lab., Menlo Park, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1512808
Grant/Contract Number:  
AC02-76SF00515
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review Letters
Additional Journal Information:
Journal Volume: 122; Journal Issue: 23; Journal ID: ISSN 0031-9007
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English

Citation Formats

Parrish, Robert M., Hohenstein, Edward G., McMahon, Peter L., and Martínez, Todd J. Quantum Computation of Electronic Transitions Using a Variational Quantum Eigensolver. United States: N. p., 2019. Web. doi:10.1103/PhysRevLett.122.230401.
Parrish, Robert M., Hohenstein, Edward G., McMahon, Peter L., & Martínez, Todd J. Quantum Computation of Electronic Transitions Using a Variational Quantum Eigensolver. United States. doi:10.1103/PhysRevLett.122.230401.
Parrish, Robert M., Hohenstein, Edward G., McMahon, Peter L., and Martínez, Todd J. Wed . "Quantum Computation of Electronic Transitions Using a Variational Quantum Eigensolver". United States. doi:10.1103/PhysRevLett.122.230401.
@article{osti_1512808,
title = {Quantum Computation of Electronic Transitions Using a Variational Quantum Eigensolver},
author = {Parrish, Robert M. and Hohenstein, Edward G. and McMahon, Peter L. and Martínez, Todd J.},
abstractNote = {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. Here, 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},
doi = {10.1103/PhysRevLett.122.230401},
journal = {Physical Review Letters},
number = 23,
volume = 122,
place = {United States},
year = {2019},
month = {6}
}

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Works referenced in this record:

Self-Consistent Equations Including Exchange and Correlation Effects
journal, November 1965


Inhomogeneous Electron Gas
journal, November 1964