基于量子相位估计和特罗特分解的全构型相互作用方法是否满足尺寸一致性条件?

IF 1.4 4区 物理与天体物理 Q4 MATERIALS SCIENCE, MULTIDISCIPLINARY AIP Advances Pub Date : 2024-09-13 DOI:10.1063/5.0223661
Kenji Sugisaki
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引用次数: 0

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前景广阔的应用。量子相位估算(QPE)和可变量子求解器(VQE)这两种关键算法已得到广泛研究。在量子化学计算中,由两个相距甚远的单体组成的二聚体的能量应等于一个单体能量的两倍,这一条件被称为尺寸一致性。最近,我们报告了在 VQE 中的单元耦合簇单倍和双倍解析中,当采用二聚体中的分子轨道时,尺寸一致性条件可能会被 Trotterization 违反[Sugisaki 等人,J. Comput. Chem. 45, 2204 (2024)]。众所周知,全构型相互作用(full-CI)能量对分子轨道的任意旋转是不变的,因此,基于 QPE 的全构型相互作用理论上应该满足尺寸一致性。然而,时间演化算子的 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 的全 CI 计算中,时间演化算子的 Trotterization 是否能保持尺寸一致性。我们的数值模拟结果表明,在基于 QPE 的全 CI 计算中,使用分散到二聚体的分子轨道并不会自动破坏尺寸一致性,但采用适当的 Trotter 分解条件对保持尺寸一致性至关重要。我们还报告了通过依次添加辅助量子比特来加速 QPE 模拟的情况。
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Does the full configuration interaction method based on quantum phase estimation with Trotter decomposition satisfy the size consistency condition?
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 ansatz in the VQE when employing molecular orbitals delocalized to the dimer [Sugisaki et al., J. Comput. Chem. 45, 2204 (2024)]. 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 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 the 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.
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来源期刊
AIP Advances
AIP Advances NANOSCIENCE & NANOTECHNOLOGY-MATERIALS SCIENCE, MULTIDISCIPLINARY
CiteScore
2.80
自引率
6.20%
发文量
1233
审稿时长
2-4 weeks
期刊介绍: AIP Advances is an open access journal publishing in all areas of physical sciences—applied, theoretical, and experimental. All published articles are freely available to read, download, and share. The journal prides itself on the belief that all good science is important and relevant. Our inclusive scope and publication standards make it an essential outlet for scientists in the physical sciences. AIP Advances is a community-based journal, with a fast production cycle. The quick publication process and open-access model allows us to quickly distribute new scientific concepts. Our Editors, assisted by peer review, determine whether a manuscript is technically correct and original. After publication, the readership evaluates whether a manuscript is timely, relevant, or significant.
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