论文标题
评估密度矩阵扰动理论中电子相互作用的计算协议
Computational protocol to evaluate electron-phonon interactions within density matrix perturbation theory
论文作者
论文摘要
我们提出了一种基于密度矩阵扰动理论的计算方案，以获得分子和固体的非绝热，依赖频率依赖的电子 - phonon自我增强。我们的方法使使用混合功能，用于自旋偏振系统的电子 - 音波相互作用以及计算开销的评估，以在电子 - 音波自我能源的评估中包括动态和非绝热项。我们讨论了分子以及原始固体和缺陷固体的结果。
We present a computational protocol, based on density matrix perturbation theory, to obtain non-adiabatic, frequency-dependent electron-phonon self-energies for molecules and solids. Our approach enables the evaluation of electron-phonon interaction using hybrid functionals, for spin-polarized systems, and the computational overhead to include dynamical and non-adiabatic terms in the evaluation of electron-phonon self-energies is negligible. We discuss results for molecules, as well as pristine and defective solids.
