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Advances in quantum computation for electronic structure, and particularlyheuristic quantum algorithms, create an ongoing need to characterize theperformance and limitations of these methods. Here we discuss some potentialpitfalls connected with the use of hardware-efficient Ansatze in variationalquantum simulations of electronic structure. We illustrate thathardware-efficient Ansatze may break Hamiltonian symmetries and yieldnon-differentiable potential energy curves, in addition to the well-knowndifficulty of optimizing variational parameters. We discuss the interplaybetween these limitations by carrying out a comparative analysis ofhardware-efficient Ansatze versus unitary coupled cluster and fullconfiguration interaction, and of second- and first-quantization strategies toencode fermionic degrees of freedom to qubits. Our analysis should be useful inunderstanding potential limitations and in identifying possible areas ofimprovement in hardware-efficient Ansatze.

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