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Accuracy and Resource Estimations for Quantum Chemistry on a Near-Term Quantum Computer
journal contribution
posted on 2019-08-23, 23:29 authored by Michael Kühn, Sebastian Zanker, Peter Deglmann, Michael Marthaler, Horst WeißOne
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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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
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