Localized Quantum Chemistry on Quantum Computers
Abstract
Quantum chemistry calculations of large, strongly correlated systems are typically limited by the computation cost that scales exponentially with the size of the system. Quantum algorithms, designed specifically for quantum computers, can alleviate this, but the resources required are still too large for today’s quantum devices. Here, we present a quantum algorithm that combines a localization of multireference wave functions of chemical systems with quantum phase estimation (QPE) and variational unitary coupled cluster singles and doubles (UCCSD) to compute their ground-state energy. Our algorithm, termed “local active space unitary coupled cluster” (LAS-UCC), scales linearly with the system size for certain geometries, providing a polynomial reduction in the total number of gates compared with QPE, while providing accuracy above that of the variational quantum eigensolver using the UCCSD ansatz and also above that of the classical local active space self-consistent field. The accuracy of LAS-UCC is demonstrated by dissociating (H2)2 into two H2 molecules and by breaking the two double bonds in trans-butadiene, and resource estimates are provided for linear chains of up to 20 H2 molecules.
- Authors:
-
[2];
[2];
[3];
[5]
- HRL Laboratories, LLC, 3011 Malibu Canyon Road, Malibu, California90265, United States
- Department of Chemistry, Pritzker School of Molecular Engineering, James Franck Institute, Chicago Center for Theoretical Chemistry, University of Chicago, Chicago, Illinois60637, United States
- Computational Science Division, Argonne National Laboratory, Lemont, Illinois60439, United States
- Center for Nanoscale Materials, Argonne National Laboratory, Lemont, Illinois60439, United States
- Department of Chemistry, Pritzker School of Molecular Engineering, James Franck Institute, Chicago Center for Theoretical Chemistry, University of Chicago, Chicago, Illinois60637, United States, Argonne National Laboratory, Lemont, Illinois60439, United States
- Publication Date:
- Research Org.:
- Univ. of Chicago, IL (United States); Argonne National Laboratory (ANL), Argonne, IL (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division; USDOE Laboratory Directed Research and Development (LDRD) Program
- OSTI Identifier:
- 1897569
- Alternate Identifier(s):
- OSTI ID: 1903714
- Grant/Contract Number:
- USDOE/DE-SC002183; AC02- 06CH11357; AC02-06CH11357; SC002183
- Resource Type:
- Published Article
- Journal Name:
- Journal of Chemical Theory and Computation
- Additional Journal Information:
- Journal Name: Journal of Chemical Theory and Computation Journal Volume: 18 Journal Issue: 12; Journal ID: ISSN 1549-9618
- Publisher:
- American Chemical Society
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Citation Formats
Otten, Matthew, Hermes, Matthew R., Pandharkar, Riddhish, Alexeev, Yuri, Gray, Stephen K., and Gagliardi, Laura. Localized Quantum Chemistry on Quantum Computers. United States: N. p., 2022.
Web. doi:10.1021/acs.jctc.2c00388.
Otten, Matthew, Hermes, Matthew R., Pandharkar, Riddhish, Alexeev, Yuri, Gray, Stephen K., & Gagliardi, Laura. Localized Quantum Chemistry on Quantum Computers. United States. https://doi.org/10.1021/acs.jctc.2c00388
Otten, Matthew, Hermes, Matthew R., Pandharkar, Riddhish, Alexeev, Yuri, Gray, Stephen K., and Gagliardi, Laura. Tue .
"Localized Quantum Chemistry on Quantum Computers". United States. https://doi.org/10.1021/acs.jctc.2c00388.
@article{osti_1897569,
title = {Localized Quantum Chemistry on Quantum Computers},
author = {Otten, Matthew and Hermes, Matthew R. and Pandharkar, Riddhish and Alexeev, Yuri and Gray, Stephen K. and Gagliardi, Laura},
abstractNote = {Quantum chemistry calculations of large, strongly correlated systems are typically limited by the computation cost that scales exponentially with the size of the system. Quantum algorithms, designed specifically for quantum computers, can alleviate this, but the resources required are still too large for today’s quantum devices. Here, we present a quantum algorithm that combines a localization of multireference wave functions of chemical systems with quantum phase estimation (QPE) and variational unitary coupled cluster singles and doubles (UCCSD) to compute their ground-state energy. Our algorithm, termed “local active space unitary coupled cluster” (LAS-UCC), scales linearly with the system size for certain geometries, providing a polynomial reduction in the total number of gates compared with QPE, while providing accuracy above that of the variational quantum eigensolver using the UCCSD ansatz and also above that of the classical local active space self-consistent field. The accuracy of LAS-UCC is demonstrated by dissociating (H2)2 into two H2 molecules and by breaking the two double bonds in trans-butadiene, and resource estimates are provided for linear chains of up to 20 H2 molecules.},
doi = {10.1021/acs.jctc.2c00388},
journal = {Journal of Chemical Theory and Computation},
number = 12,
volume = 18,
place = {United States},
year = {Tue Nov 08 00:00:00 EST 2022},
month = {Tue Nov 08 00:00:00 EST 2022}
}
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