基于带有Trotter分解的量子相位估计的全组态相互作用方法是否满足尺寸一致性条件？
Does the full configuration interaction method based on quantum phase estimation with Trotter decomposition satisfy the size consistency condition?
AI总结：
本研究探讨了基于QPE的full-CI计算中，时间演化算符的Trotterization是否会破坏尺寸一致性，发现使用适当的Trotter分解条件对保持尺寸一致性至关重要，并提出了通过顺序添加辅助量子比特加速QPE模拟的方法。
摘要：
原子和分子的电子结构计算被认为是量子计算机的一项有前景的应用。两种关键算法，量子相位估计（QPE）和变分量子本征求解器（VQE），已被广泛研究。由相距很远的两个单体组成的二聚体的能量应等于单体能量的两倍，这一条件被称为尺寸一致性，在量子化学计算中至关重要。最近，我们报道了在VQE中采用离域到二聚体的分子轨道时，幺正耦合簇单双激发（UCCSD）ansatz中的Trotterization会破坏尺寸一致性条件（K. Sugisaki等，《J. Comput. Chem.》，在线发表；DOI:10.1002/jcc.27438）。众所周知，全组态相互作用（full-CI）能量对分子轨道的任意旋转保持不变，因此基于QPE的full-CI在理论上应满足尺寸一致性。然而，时间演化算符的Trotterization会破坏尺寸一致性条件。在这项工作中，我们研究了在基于QPE的full-CI计算中，时间演化算符的Trotterization是否能保持尺寸一致性。我们的数值模拟表明，基于QPE的full-CI中的尺寸一致性不会因使用离域到二聚体的分子轨道而自动被破坏，但采用适当的Trotter分解条件对于保持尺寸一致性至关重要。我们还报告了通过顺序添加辅助量子比特来加速QPE模拟的方法。
英文摘要：
Electronic structure calculations of atoms and molecules are considered to be a promising application for quantum computers. Two key algorithms, the quantum phase estimation (QPE) and the variational quantum eigensolver (VQE), have been extensively studied. The condition that the energy of a dimer consisting of two monomers separated by a large distance should be equal to twice the energy of a monomer, known as size consistency, is essential in quantum chemical calculations. Recently, we reported that the size consistency condition can be violated by Trotterization in the unitary coupled cluster singles and doubles (UCCSD) ansatz in VQE when employing molecular orbitals delocalized to the dimer (K. Sugisaki {\it et al.}, {\it J. Comput. Chem.}, published online; \href{https://doi.org/10.1002/jcc.27438}{DOI:10.1002/jcc.27438}). It is well known that the full configuration interaction (full-CI) energy is invariant to arbitrary rotations of molecular orbitals, and therefore the QPE-based full-CI should theoretically satisfy the size consistency. However, Trotterization of the time evolution operator can break the size consistency conditions. In this work, we investigated whether the size consistency can be maintained with Trotterization of the time evolution operator in QPE-based full-CI calculations. Our numerical simulations revealed that size consistency in QPE-based full-CI is not automatically violated by using molecular orbitals delocalized to the dimer, but employing an appropriate Trotter decomposition condition is crucial to maintain size consistency. We also report on the acceleration of QPE simulations through the sequential addition of ancillary qubits.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
