基于酉耦合簇的自洽极化传播子理论：一种二次酉耦合簇单双激发方案
Unitary coupled-cluster based self-consistent polarization propagator theory: a quadratic unitary coupled-cluster singles and doubles scheme
AI总结：
本研究开发了基于二次酉耦合簇单双激发（qUCCSD）的自洽极化传播子方法，通过截断UCC变换哈密顿量的对易子展开构建方法，基准计算显示其准确性和鲁棒性优于UCC3方案。
摘要：
本文报道了一种基于二次酉耦合簇单双激发（qUCCSD）的自洽极化传播子方法的开发。我们提出了一种用于截断UCC变换哈密顿量$\bar{H}$对易子展开的简单策略。用于电子基态的qUCCSD方法中，振幅方程最多包含双对易子，能量表达式最多包含三对易子。qUCCSD激发态本征值方程中，$\bar{H}$的单激发-单激发块最多包含双对易子，单激发-双激发与双激发-单激发块包含单对易子，双激发-双激发块采用裸哈密顿量。对代表性分子的基态性质和激发能进行的基准qUCCSD计算表明，该方法的准确性和鲁棒性相较于此前基于Møller-Plesset微扰理论推导的UCC3方案有显著提升。
英文摘要：
The development of a quadratic unitary coupled-cluster singles and doubles (qUCCSD) based self-consistent polarization propagator method is reported. We present a simple strategy for truncating the commutator expansion of the UCC transformed Hamiltonian $\bar{H}$. The qUCCSD method for the electronic ground-state includes up to double commutators for the amplitude equations and up to cubic commutators for the energy expression. The qUCCSD excited-state eigenvalue equations include up to double commutators for the singles-singles block of $\bar{H}$, single commutators for the singles-doubles and doubles-singles blocks, and the bare Hamiltonian for the doubles-doubles block. Benchmark qUCCSD calculations of the ground-state properties and excitation energies for representative molecules demonstrate significant improvement of the accuracy and robustness over the previous UCC3 scheme derived using Møller-Plesset perturbation theory.
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