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Title: Efficient Step-Merged Quantum Imaginary Time Evolution Algorithm for Quantum Chemistry

Abstract

In this work, we develop a resource-efficient step-merged quantum imaginary time evolution approach (smQITE) to solve for the ground state of a Hamiltonian on quantum computers. This heuristic method features a fixed shallow quantum circuit depth along the state evolution path. We use this algorithm to determine the binding energy curves of a set of molecules, including H2, H4, H6, LiH, HF, H2O, and BeH2, and find highly accurate results. The required quantum resources of smQITE calculations can be further reduced by adopting the circuit form of the variational quantum eigensolver (VQE) technique, such as the unitary coupled cluster ansatz. We demonstrate that smQITE achieves a similar computational accuracy as VQE at the same fixed-circuit ansatz, without requiring a generally complicated high-dimensional nonconvex optimization. Finally, smQITE calculations are carried out on Rigetti quantum processing units, demonstrating that the approach is readily applicable on current noisy intermediate-scale quantum devices.

Authors:
 [1];  [2];  [3]; ORCiD logo [3];  [3];  [3]; ORCiD logo [3]
  1. Ames Lab., Ames, IA (United States)
  2. Ames Laboratory, U.S. Department of Energy, Ames, Iowa 50011, United States
  3. Ames Lab., Ames, IA (United States); Iowa State Univ., Ames, IA (United States)
Publication Date:
Research Org.:
Ames Lab., Ames, IA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division
OSTI Identifier:
1677505
Report Number(s):
IS-J-10,300
Journal ID: ISSN 1549-9618
Grant/Contract Number:  
AC02-07CH11358
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Theory and Computation
Additional Journal Information:
Journal Volume: 16; Journal Issue: 10; Journal ID: ISSN 1549-9618
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Chemical calculations; Mathematical methods; Circuits; Hamiltonians; Molecules

Citation Formats

Gomes, Niladri, Zhang, Feng, Berthusen, Noah F., Wang, Cai-Zhuang, Ho, Kai-Ming, Orth, Peter P., and Yao, Yongxin. Efficient Step-Merged Quantum Imaginary Time Evolution Algorithm for Quantum Chemistry. United States: N. p., 2020. Web. https://doi.org/10.1021/acs.jctc.0c00666.
Gomes, Niladri, Zhang, Feng, Berthusen, Noah F., Wang, Cai-Zhuang, Ho, Kai-Ming, Orth, Peter P., & Yao, Yongxin. Efficient Step-Merged Quantum Imaginary Time Evolution Algorithm for Quantum Chemistry. United States. https://doi.org/10.1021/acs.jctc.0c00666
Gomes, Niladri, Zhang, Feng, Berthusen, Noah F., Wang, Cai-Zhuang, Ho, Kai-Ming, Orth, Peter P., and Yao, Yongxin. Wed . "Efficient Step-Merged Quantum Imaginary Time Evolution Algorithm for Quantum Chemistry". United States. https://doi.org/10.1021/acs.jctc.0c00666. https://www.osti.gov/servlets/purl/1677505.
@article{osti_1677505,
title = {Efficient Step-Merged Quantum Imaginary Time Evolution Algorithm for Quantum Chemistry},
author = {Gomes, Niladri and Zhang, Feng and Berthusen, Noah F. and Wang, Cai-Zhuang and Ho, Kai-Ming and Orth, Peter P. and Yao, Yongxin},
abstractNote = {In this work, we develop a resource-efficient step-merged quantum imaginary time evolution approach (smQITE) to solve for the ground state of a Hamiltonian on quantum computers. This heuristic method features a fixed shallow quantum circuit depth along the state evolution path. We use this algorithm to determine the binding energy curves of a set of molecules, including H2, H4, H6, LiH, HF, H2O, and BeH2, and find highly accurate results. The required quantum resources of smQITE calculations can be further reduced by adopting the circuit form of the variational quantum eigensolver (VQE) technique, such as the unitary coupled cluster ansatz. We demonstrate that smQITE achieves a similar computational accuracy as VQE at the same fixed-circuit ansatz, without requiring a generally complicated high-dimensional nonconvex optimization. Finally, smQITE calculations are carried out on Rigetti quantum processing units, demonstrating that the approach is readily applicable on current noisy intermediate-scale quantum devices.},
doi = {10.1021/acs.jctc.0c00666},
journal = {Journal of Chemical Theory and Computation},
number = 10,
volume = 16,
place = {United States},
year = {2020},
month = {9}
}

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