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Chemical Energy Landscapes of Hardware-Efficient Ansätze in Quantum Computing

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Boy, Choy 
Wales, David 


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 maximise 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 hinder location of the global minimum. 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 optimisation from both software and hardware perspectives.



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Journal of Chemical Theory and Computation

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American Chemical Society

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