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Title: Quantum-classical hybrid algorithm using an error-mitigating N -representability condition to compute the Mott metal-insulator transition

Abstract

Quantum algorithms for molecular electronic structure have been developed with lower computational scaling than their classical counterparts, but emerging quantum hardware is far from being capable of the coherence, connectivity, and gate errors required for their experimental realization. Here we propose a class of quantumclassical hybrid algorithms that computes the energy from a two-electron reduced density matrix (2-RDM). The 2-RDM is constrained by $N$-representability conditions, constraints for representing an $N$-electron wave function, which mitigate noise from the quantum circuit. We compute the strongly correlated dissociation of doublet H 3 into three hydrogen atoms. The hybrid quantum-classical computer matches the energies from full configuration interaction to 0.1 kcal/mol, one-tenth of “chemical accuracy,” even in the strongly correlated limit of dissociation. Furthermore, the spatial locality of the computed one-electron RDM reveals that the quantum computer accurately predicts the Mott metal-insulator transition.

Authors:
 [1];  [1]
  1. Chicago State Univ., IL (United States)
Publication Date:
Research Org.:
Chicago State Univ., IL (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Chemical Sciences, Geosciences & Biosciences Division; USDOE
OSTI Identifier:
1559291
Alternate Identifier(s):
OSTI ID: 1559080
Grant/Contract Number:  
SC0019215
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review A
Additional Journal Information:
Journal Volume: 100; Journal Issue: 2; Journal ID: ISSN 2469-9926
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS

Citation Formats

Smart, Scott E., and Mazziotti, David A. Quantum-classical hybrid algorithm using an error-mitigating N-representability condition to compute the Mott metal-insulator transition. United States: N. p., 2019. Web. doi:10.1103/PhysRevA.100.022517.
Smart, Scott E., & Mazziotti, David A. Quantum-classical hybrid algorithm using an error-mitigating N-representability condition to compute the Mott metal-insulator transition. United States. doi:10.1103/PhysRevA.100.022517.
Smart, Scott E., and Mazziotti, David A. Wed . "Quantum-classical hybrid algorithm using an error-mitigating N-representability condition to compute the Mott metal-insulator transition". United States. doi:10.1103/PhysRevA.100.022517.
@article{osti_1559291,
title = {Quantum-classical hybrid algorithm using an error-mitigating N-representability condition to compute the Mott metal-insulator transition},
author = {Smart, Scott E. and Mazziotti, David A.},
abstractNote = {Quantum algorithms for molecular electronic structure have been developed with lower computational scaling than their classical counterparts, but emerging quantum hardware is far from being capable of the coherence, connectivity, and gate errors required for their experimental realization. Here we propose a class of quantumclassical hybrid algorithms that computes the energy from a two-electron reduced density matrix (2-RDM). The 2-RDM is constrained by $N$-representability conditions, constraints for representing an $N$-electron wave function, which mitigate noise from the quantum circuit. We compute the strongly correlated dissociation of doublet H3 into three hydrogen atoms. The hybrid quantum-classical computer matches the energies from full configuration interaction to 0.1 kcal/mol, one-tenth of “chemical accuracy,” even in the strongly correlated limit of dissociation. Furthermore, the spatial locality of the computed one-electron RDM reveals that the quantum computer accurately predicts the Mott metal-insulator transition.},
doi = {10.1103/PhysRevA.100.022517},
journal = {Physical Review A},
number = 2,
volume = 100,
place = {United States},
year = {2019},
month = {8}
}

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