论文标题
贝叶斯相位差估计算法直接计算精细结构分裂：相对论和量子多体效应的仿真
Bayesian phase difference estimation algorithm for direct calculation of fine structure splitting: accelerated simulation of relativistic and quantum many-body effects
论文作者
论文摘要
尽管量子计算中量子算法的发展以及原子和分子应用的经典计算中的数值模拟方法的发展迅速，但据报道，原子系统的系统和全面的电子结构研究都没有涵盖使用单个量子算法的原子系统中几乎所有元素。在这项工作中，我们通过实施最近提供的量子算法，即贝叶斯相位差估计（BPDE）方法来解决这一差距，以计算准确的精细结构分裂，这些结构的起源相关性，并且还取决于量子多体体（电子相关）效应，适当选择的态度的态度，包括高度选择的态度，包括高度添加的态度，包括高度添加的态度。我们的数值模拟表明，在dirac--breit框架中，bpde算法可以预测，硼般的离子的精细结构分裂至605.3 cm $^{ - 1} $的根平方偏差与实验性的均值偏移，在（1s，2s，2s，2pp，2pp pp pp，3s，3s，3s，3p）中。我们通过使用Nvidia的Cuquantum进行了相对论和电子相关效应（GPU）的相对论和电子相关效应的模拟，并观察到与CPU仅在18 Qubit活跃空间中的$ \ times 42.7 $速度。
Despite rapid progress in the development of quantum algorithms in quantum computing as well as numerical simulation methods in classical computing for atomic and molecular applications, no systematic and comprehensive electronic structure study of atomic systems that covers almost all of the elements in the periodic table using a single quantum algorithm has been reported. In this work, we address this gap by implementing the recently-proposed quantum algorithm, the Bayesian Phase Difference Estimation (BPDE) approach, to compute accurately fine-structure splittings, which are relativistic in origin and it also depends on quantum many-body (electron correlation) effects, of appropriately chosen states of atomic systems, including highly-charged superheavy ions. Our numerical simulations reveal that the BPDE algorithm, in the Dirac--Coulomb--Breit framework, can predict the fine-structure splitting of Boron-like ions to within 605.3 cm$^{-1}$ of root mean square deviations from the experimental ones, in the (1s, 2s, 2p, 3s, 3p) active space. We performed our simulations of relativistic and electron correlation effects on Graphics Processing Unit (GPU) by utilizing NVIDIA's cuQuantum, and observe a $\times 42.7$ speedup as compared to the CPU-only simulations in an 18-qubit active space.
