论文标题
何时拒绝基础状态准备算法
When to Reject a Ground State Preparation Algorithm
论文作者
论文摘要
近年来，大量的研究工作已致力于化学和材料中基态能量估计（GSEE）的量子算法。鉴于开发了许多启发式和非启发式方法，评估最终将在实践中使用哪种组合是一项挑战。评估实用程序的一个重要指标是运行时。对于大多数GSEE算法，运行时取决于基态制备（GSP）方法。为了评估GSEE和GSP方法的各种组合的实用性，我们询问在哪种条件下应通过参考方法（例如Hartree-Fock态）接受GSP方法。我们引入了用于GSEE目的接受或拒绝GSP方法的标准。我们考虑不同的GSP方法，从启发式方法到具有可证明性能保证的算法，并执行数值模拟，以基准在不同的化学系统上的性能，从氢原子（如氢原子）到较大的系统等小分子。将来，这种方法可以用来放弃某些VQE Ansatzes和其他魅力。然而，到目前为止，我们的发现还没有提供反对使用VQE和更昂贵的启发式方法（如低深度助推器）的证据。这项工作为进一步探索量子化学中量子优势的要求奠定了基础。
In recent years substantial research effort has been devoted to quantum algorithms for ground state energy estimation (GSEE) in chemistry and materials. Given the many heuristic and non-heuristic methods being developed, it is challenging to assess what combination of these will ultimately be used in practice. One important metric for assessing utility is runtime. For most GSEE algorithms, the runtime depends on the ground state preparation (GSP) method. Towards assessing the utility of various combinations of GSEE and GSP methods, we asked under which conditions a GSP method should be accepted over a reference method, such as the Hartree-Fock state. We introduce a criteria for accepting or rejecting a GSP method for the purposes of GSEE. We consider different GSP methods ranging from heuristics to algorithms with provable performance guarantees and perform numerical simulations to benchmark their performance on different chemical systems, starting from small molecules like the hydrogen atom to larger systems like the jellium. In the future this approach may be used to abandon certain VQE ansatzes and other heursitics. Yet so far our findings do not provide evidence against the use of VQE and more expensive heuristic methods, like the low-depth booster. This work sets a foundation from which to further explore the requirements to achieve quantum advantage in quantum chemistry.
