论文标题
电子和声子的耦合群集框架
A coupled cluster framework for electrons and phonons
论文作者
论文摘要
我们描述了电子和声子耦合系统的耦合群集框架。通过该理论的运动方程式访问中性和带电的激发。 Hubbard-Holstein模型上的基准测试使我们能够评估不同耦合簇近似值的优势和劣势，这些群集近似值通常在弱至中度耦合方面表现良好。最后，我们报告了在固体上进行{\ it i i i}计算的实现的进展，并在有限尺寸的钻石模型上提出了一些初步结果。我们还报告了PYSCF程序软件包中Crystalline Gaussian类型轨道（CGTO）的Electron-Phonon耦合矩阵元件的实现。
We describe a coupled cluster framework for coupled systems of electrons and phonons. Neutral and charged excitations are accessed via the equation-of-motion version of the theory. Benchmarks on the Hubbard-Holstein model allow us to assess the strengths and weaknesses of different coupled cluster approximations which generally perform well for weak to moderate coupling. Finally, we report progress towards an implementation for {\it ab initio} calculations on solids, and present some preliminary results on finite-size models of diamond. We also report the implementation of electron-phonon coupling matrix elements from crystalline Gaussian type orbitals (cGTO) within the PySCF program package.
