An adaptive variational algorithm for exact molecular simulations on a quantum computer
Abstract
Quantum simulation of chemical systems is one of the most promising near-term applications of quantum computers. The variational quantum eigensolver, a leading algorithm for molecular simulations on quantum hardware, has a serious limitation in that it typically relies on a pre-selected wavefunction ansatz that results in approximate wavefunctions and energies. Here we present an arbitrarily accurate variational algorithm that, instead of fixing an ansatz upfront, grows it systematically one operator at a time in a way dictated by the molecule being simulated. This generates an ansatz with a small number of parameters, leading to shallow-depth circuits. We present numerical simulations, including for a prototypical strongly correlated molecule, which show that our algorithm performs much better than a unitary coupled cluster approach, in terms of both circuit depth and chemical accuracy. Our results highlight the potential of our adaptive algorithm for exact simulations with present-day and near-term quantum hardware.
- Authors:
- Publication Date:
- Research Org.:
- Virginia Polytechnic Inst. and State Univ. (Virginia Tech), Blacksburg, VA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC); National Science Foundation (NSF)
- OSTI Identifier:
- 1619531
- Alternate Identifier(s):
- OSTI ID: 1613145
- Grant/Contract Number:
- SC0019199; SC0019318; 1839136
- Resource Type:
- Published Article
- Journal Name:
- Nature Communications
- Additional Journal Information:
- Journal Name: Nature Communications Journal Volume: 10 Journal Issue: 1; Journal ID: ISSN 2041-1723
- Publisher:
- Nature Publishing Group
- Country of Publication:
- United Kingdom
- Language:
- English
- Subject:
- 97 MATHEMATICS AND COMPUTING
Citation Formats
Grimsley, Harper R., Economou, Sophia E., Barnes, Edwin, and Mayhall, Nicholas J. An adaptive variational algorithm for exact molecular simulations on a quantum computer. United Kingdom: N. p., 2019.
Web. doi:10.1038/s41467-019-10988-2.
Grimsley, Harper R., Economou, Sophia E., Barnes, Edwin, & Mayhall, Nicholas J. An adaptive variational algorithm for exact molecular simulations on a quantum computer. United Kingdom. https://doi.org/10.1038/s41467-019-10988-2
Grimsley, Harper R., Economou, Sophia E., Barnes, Edwin, and Mayhall, Nicholas J. Mon .
"An adaptive variational algorithm for exact molecular simulations on a quantum computer". United Kingdom. https://doi.org/10.1038/s41467-019-10988-2.
@article{osti_1619531,
title = {An adaptive variational algorithm for exact molecular simulations on a quantum computer},
author = {Grimsley, Harper R. and Economou, Sophia E. and Barnes, Edwin and Mayhall, Nicholas J.},
abstractNote = {Quantum simulation of chemical systems is one of the most promising near-term applications of quantum computers. The variational quantum eigensolver, a leading algorithm for molecular simulations on quantum hardware, has a serious limitation in that it typically relies on a pre-selected wavefunction ansatz that results in approximate wavefunctions and energies. Here we present an arbitrarily accurate variational algorithm that, instead of fixing an ansatz upfront, grows it systematically one operator at a time in a way dictated by the molecule being simulated. This generates an ansatz with a small number of parameters, leading to shallow-depth circuits. We present numerical simulations, including for a prototypical strongly correlated molecule, which show that our algorithm performs much better than a unitary coupled cluster approach, in terms of both circuit depth and chemical accuracy. Our results highlight the potential of our adaptive algorithm for exact simulations with present-day and near-term quantum hardware.},
doi = {10.1038/s41467-019-10988-2},
journal = {Nature Communications},
number = 1,
volume = 10,
place = {United Kingdom},
year = {2019},
month = {7}
}
https://doi.org/10.1038/s41467-019-10988-2
Web of Science
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