Institute of Computing Technology, Chinese Academy of Sciences, Beijing 100190, China.
Hefei National Laboratory for Physical Sciences at Microscale, Department of Chemical Physics, and Synergetic Innovation Center of Quantum Information and Quantum Physics, University of Science and Technology of China, Anhui, Hefei 230026, China.
J Chem Phys. 2023 Apr 7;158(13):130901. doi: 10.1063/5.0140724.
Electron-phonon (e-ph) interaction plays a crucial role in determining many physical properties of the materials, such as the superconducting transition temperature, the relaxation time and mean free path of hot carriers, the temperature dependence of the electronic structure, and the formation of the vibrational polaritons. In the past two decades, the calculations of e-ph properties from first-principles has become possible. In particular, the renormalization of electronic structures due to e-ph interaction can be evaluated, providing greater insight into the quantum zero-point motion effect and the temperature dependence behavior. In this perspective, we briefly overview the basic theory, outline the computational challenges, and describe the recent progress in this field, as well as future directions and opportunities of the e-ph coupling calculations.
电子-声子(e-ph)相互作用在决定材料的许多物理性质方面起着至关重要的作用,例如超导转变温度、热载流子的弛豫时间和平均自由程、电子结构的温度依赖性以及振动极化激元的形成。在过去的二十年中,已经可以从第一性原理计算 e-ph 性质。特别是,可以评估由于 e-ph 相互作用引起的电子结构的重整化,从而更深入地了解量子零点运动效应和温度依赖性行为。在这篇观点文章中,我们简要概述了基本理论,概述了计算挑战,并描述了该领域的最新进展,以及 e-ph 耦合计算的未来方向和机会。