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Molecular Energy Landscapes of Hardware-Efficient Ansätze in Quantum Computing.

Published version
Peer-reviewed

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Type

Article

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Abstract

Rapid advances in quantum computing have opened up new opportunities for solving the central electronic structure problem in computational chemistry. In the noisy intermediate-scale quantum (NISQ) era, where qubit coherence times are limited, it is essential to exploit quantum algorithms with sufficiently short quantum circuits to maximize qubit efficiency. The procedural construction of hardware-efficient ansätze provides one approach to design such circuits. However, refining the accuracy of the global minimum by increasing circuit depth may lead to a proliferation of local minima that hinders global optimization. To investigate this phenomenon, we explore the energy landscapes of hardware-efficient circuits to identify ground-state energies of the hydrogen, lithium hydride, and beryllium hydride molecules. We also propose a simple dimensionality reduction procedure that reduces quantum gate depth while retaining high accuracy for the global minimum, simplifying the energy landscape, and hence speeding up optimization from both software and hardware perspectives.

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Keywords

34 Chemical Sciences, 3406 Physical Chemistry, 3407 Theoretical and Computational Chemistry, 7 Affordable and Clean Energy

Journal Title

J Chem Theory Comput

Conference Name

Journal ISSN

1549-9618
1549-9626

Volume Title

19

Publisher

American Chemical Society (ACS)