论文标题
变性量子本质层，用于使用广义的统一耦合群Ansatz近似下折叠的哈密顿量的对角线化
Variational Quantum Eigensolver for Approximate Diagonalization of Downfolded Hamiltonians using Generalized Unitary Coupled Cluster Ansatz
论文作者
论文摘要
在本文中，我们讨论了变异量子求解器（VQE）的利用，并最近引入了广义的统一耦合簇（GUCC）形式主义，用于在活跃空间中对对角化/有效的哈密顿人的对角化。除了由虚拟轨道的一部分折叠来定义的有效的汉密尔顿人外，我们还考虑了它们的形式由冻结核心轨道定义，这使我们能够处理较大的系统。我们还考虑各种求解器来识别GUCC方程的解决方案。我们使用n $ _2 $，h $ _2 $ o和c $ _2 $ h $ _4 $和基准系统来说明合并框架的性能。
In this paper we discuss the utilization of Variational Quantum Solver (VQE) and recently introduced Generalized Unitary Coupled Cluster (GUCC) formalism for the diagonalization of downfolded/effective Hamiltonians in active spaces. In addition to effective Hamiltonians defined by the downfolding of a subset of virtual orbitals we also consider their form defined by freezing core orbitals, which enables us to deal with larger systems. We also consider various solvers to identify solutions of the GUCC equations. We use N$_2$, H$_2$O, and C$_2$H$_4$, and benchmark systems to illustrate the performance of the combined framework.
