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Article
Efficient Step-Merged Quantum Imaginary Time Evolution Algorithm for Quantum Chemistry
Journal of Chemical Theory and Computation
  • Niladri Gomes, Ames Laboratory
  • Feng Zhang, Ames Laboratory
  • Noah F. Berthusen, Iowa State University and Ames Laboratory
  • Cai-Zhuang Wang, Iowa State University and Ames Laboratory
  • Kai-Ming Ho, Iowa State University and Ames Laboratory
  • Peter P. Orth, Iowa State University and Ames Laboratory
  • Yongxin Yao, Iowa State University and Ames Laboratory
Document Type
Article
Publication Version
Submitted Manuscript
Publication Date
10-13-2020
DOI
10.1021/acs.jctc.0c00666
Abstract

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.

Comments

This document is the unedited Author’s version of a Submitted Work that was subsequently accepted for publication in Journal of Chemical Theory and Computation, copyright © American Chemical Society after peer review. To access the final edited and published work see DOI: 10.1021/acs.jctc.0c00666. Posted with permission.

Copyright Owner
American Chemical Society
Language
en
File Format
application/pdf
Citation Information
Niladri Gomes, Feng Zhang, Noah F. Berthusen, Cai-Zhuang Wang, et al.. "Efficient Step-Merged Quantum Imaginary Time Evolution Algorithm for Quantum Chemistry" Journal of Chemical Theory and Computation Vol. 16 Iss. 10 (2020) p. 6256 - 6266
Available at: http://works.bepress.com/peter-orth/31/