Accuracy and Resource Estimations for Quantum Chemistry
on a Near-Term Quantum Computer
Posted on 2019-08-23 - 23:29
One
of the most important application areas of molecular quantum
chemistry is the study and prediction of chemical reactivity. Large-scale,
fully error-tolerant quantum computers could provide exact or near-exact
solutions to the underlying electronic structure problem with exponentially
less effort than a classical computer thus enabling highly accurate
predictions for comparably large molecular systems. In the nearer
future, however, only “noisy” devices with a limited
number of qubits that are subject to decoherence will be available.
For such near-term quantum computers the hybrid quantum-classical
variational quantum eigensolver algorithm in combination with the
unitary coupled-cluster ansatz (UCCSD-VQE) [Peruzzo et al. Nat. Commun. 2014, 5, 4213 and McClean et al. New
J. Phys. 2016, 18, 023023] has become an intensively discussed approach that could
provide accurate results before the dawn of error-tolerant quantum
computing. In this work we present an implementation of UCCSD-VQE
that allows for the first time to treat both open- and closed-shell
molecules. We study the accuracy of the obtained energies for nine
small molecular systems as well as for four exemplary chemical reactions
by comparing to well-established electronic structure methods like
(nonunitary) coupled-cluster and density functional theory. Finally,
we roughly estimate the required quantum hardware resources to obtain
“useful” results for practical purposes.
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Kühn, Michael; Zanker, Sebastian; Deglmann, Peter; Marthaler, Michael; Weiß, Horst (2019). Accuracy and Resource Estimations for Quantum Chemistry
on a Near-Term Quantum Computer. ACS Publications. Collection. https://doi.org/10.1021/acs.jctc.9b00236
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AUTHORS (5)
MK
Michael Kühn
SZ
Sebastian Zanker
PD
Peter Deglmann
MM
Michael Marthaler
HW
Horst Weiß
KEYWORDS
chemical reactivitychemical reactionsQuantum ChemistryQuantum ComputerNew JUCCSD-VQEquantum chemistryclosed-shell moleculesapplication areasquantum computersstructure problemerror-tolerant quantum computersquantum-classical variational quantum eigensolver algorithmstructure methodsResource Estimationsquantum hardware resourceserror-tolerant quantumnear-exact solutionscoupled-cluster ansatz