Challenges in the use of quantum computing hardware-efficient Ansatze in electronic structure theory

• URL: http://arxiv.org/abs/2208.09832v2
• Date: Thu, 3 Aug 2023 18:34:13 GMT
• Title: Challenges in the use of quantum computing hardware-efficient Ansatze in electronic structure theory
• Abstract summary: We discuss potential pitfalls connected with the use of hardware-efficient Ansatze in variational quantum simulations. We illustrate that hardware-efficient Ansatze may break Hamiltonian symmetries and yield non-differentiable potential energy curves.
• Score: 0.0
• License: http://arxiv.org/licenses/nonexclusive-distrib/1.0/
• Abstract: Advances in quantum computation for electronic structure, and particularly heuristic quantum algorithms, create an ongoing need to characterize the performance and limitations of these methods. Here we discuss some potential pitfalls connected with the use of hardware-efficient Ansatze in variational quantum simulations of electronic structure. We illustrate that hardware-efficient Ansatze may break Hamiltonian symmetries and yield non-differentiable potential energy curves, in addition to the well-known difficulty of optimizing variational parameters. We discuss the interplay between these limitations by carrying out a comparative analysis of hardware-efficient Ansatze versus unitary coupled cluster and full configuration interaction, and of second- and first-quantization strategies to encode fermionic degrees of freedom to qubits. Our analysis should be useful in understanding potential limitations and in identifying possible areas of improvement in hardware-efficient Ansatze.

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