论文标题
在电子结构理论中使用量子计算硬件有效的ANSATZE方面的挑战
Challenges in the use of quantum computing hardware-efficient Ansatze in electronic structure theory
论文作者
论文摘要
电子结构的量子计算进步，尤其是启发式量子算法，创造了表征这些方法的性能和局限性的持续需求。在这里，我们讨论了与使用硬件有效的Ansatze在电子结构的变异量子模拟中使用的一些潜在陷阱。我们说明，除了优化变分参数的众所周知的难度外，硬件有效的Ansatze可能会打破哈密顿对称性并产生非差异的势能曲线。我们通过对硬件有效的Ansatze与单一耦合群集与完整配置相互作用以及第二和第一定量策略进行比较分析来讨论这些限制之间的相互作用，以编码Qubits自由度的费米金度。我们的分析应有助于理解潜在局限性，并确定硬件有效ANSATZE的改善领域。
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.
