We discuss the theory and implementation of the finite temperature coupled cluster singles and doubles (FT-CCSD) method including the equations necessary for an efficient implementation of response properties. Numerical aspects of the method including the truncation of the orbital space and integration of the amplitude equations are tested on some simple systems, and we provide some guidelines for applying the method in practice. The method is then applied to the 1D Hubbard model, the uniform electron gas at warm, dense conditions, and some simple materials. The performance on model systems at high temperatures is encouraging: for the 1-dimensional Hubbard model FT-CCSD provides a qualitatively accurate description of finite-temperature correlation effects even at $U = 8$, and it allows for the computation of systematically improvable exchange-correlation energies of the warm, dense UEG over a wide range of conditions. We highlight the obstacles that remain in using the method for realistic {\it ab initio} calculations on materials.
General-order open-shell coupled-cluster method with partial-spin adaptation II: further formulations, simplifications, implementations, and numerical results
Equation-of-motion Coupled-cluster singles, doubles and(full) triples for doubly ionized and two-electron-attached states: A Computational implementation
New Implementation of an Equation-of-Motion Coupled-Cluster Damped-Response Framework with Illustrative Applications to Resonant Inelastic X-ray Scattering
Real-time Equation-of-Motion Coupled-Cluster Cumulant Green's Function Method: Heterogeneous Parallel Implementation Based on the Tensor Algebra for Many-body Methods Infrastructure
A novel coupled-cluster singles and doubles implementation that combines the exploitation of point-group symmetry and Cholesky decomposition of the two-electron integrals
A reduced cost equation of motion coupled cluster method for excited states based on state-specific natural orbitals: Theory, Implementation, Benchmark
Efficient Implementation of Relativistic Coupled Cluster Linear Response Theory in Combination with Perturbation Sensitive Natural Spinors and Cholesky Decomposition Treatment of Two-electron Integrals
Indian Institute of Technology Bombay（印度理工学院孟买分校）；the Johns Hopkins University（约翰斯·霍普金斯大学）
Implementation of Z-vector method in the relativistic coupled cluster framework to calculate first order energy derivatives: Application to SrF molecule
Efficient Coupled-Cluster Python Frameworks for Next-Generation GPUs: A Comparative Study of CuPy and PyTorch on the Hopper and Grace Hopper Architecture
Nicolaus Copernicus University in Toruń（托伦哥白尼大学）；Jagiellonian University（雅盖隆大学）；Academic Computer Centre Cyfronet AGH（AGH学术计算中心Cyfronet）；NVIDIA Helsinki Oy（英伟达赫尔辛基有限公司）
Equation-of-Motion Coupled-Cluster Theory based on the 4-component Dirac-Coulomb(-Gaunt) Hamiltonian. Energies for single electron detachment, attachment and electronically excited states
本文采用四分量相对论哈密顿量的单双耦合团簇运动方程（EOM-CCSD）理论计算了电离势（IP）、电子亲和势（EA）和激发能（EE）。在这项工作中，我们利用以前开发的双群的广义张量收缩计划，并扩展它，以进行张量收缩涉及非完全对称和奇数排名张量。几个近似的自旋自由和两个组件的哈密顿量也可以在此实现中访问。我们已经将这种方法应用于卤素一氧化物（XO，X= Cl，Br，I，At，Ts）物种，以评估其他一些最近的EOMCC实现的质量，其中自旋-轨道耦合的贡献已近似在不同程度上。此外，我们还研究了CH $_2$ IBr，CH $_2$ I $_2$和I $_2^-$的各种激发态（以及同种的单电子附着和脱离电子态），并与一种密切相关的多参考耦合团簇方法，即中间哈密顿Fock空间耦合团簇单、双（IHFS-CCSD）理论进行了比较.
