论文标题
PERTURBO：一个用于从头算电子互动的软件包，充电传输和超快动态
Perturbo: a software package for ab initio electron-phonon interactions, charge transport and ultrafast dynamics
论文作者
论文摘要
Perturbo是一种用于第一原理计算材料中电荷运输和超快载体动力学的软件包。当前版本的重点是电子 - 音波相互作用，并且可以计算声子受限的传输属性，例如电导率，载波迁移率和Seebeck系数。它还可以在存在电子散射的情况下模拟超快非平衡电子动力学。 Perturbo使用密度功能理论和密度功能扰动理论计算的结果作为输入，并采用Wannier插值来降低计算成本。它支持规范和超级伪电势，自旋轨道耦合以及散装和2D材料的极性电子校正。 Hybrid MPI Plus OpenMP并行化将实现，以使用高性能计算对大型系统（最高50个原子）进行有效的计算。综上所述，Perturbo提供了有效且广泛适用的AB始于工具，可在金属，半导体，绝缘子和2D材料中定量地研究电子 - phonon相互作用和载体动力学。
Perturbo is a software package for first-principles calculations of charge transport and ultrafast carrier dynamics in materials. The current version focuses on electron-phonon interactions and can compute phonon-limited transport properties such as the conductivity, carrier mobility and Seebeck coefficient. It can also simulate the ultrafast nonequilibrium electron dynamics in the presence of electron-phonon scattering. Perturbo uses results from density functional theory and density functional perturbation theory calculations as input, and employs Wannier interpolation to reduce the computational cost. It supports norm-conserving and ultrasoft pseudopotentials, spin-orbit coupling, and polar electron-phonon corrections for bulk and 2D materials. Hybrid MPI plus OpenMP parallelization is implemented to enable efficient calculations on large systems (up to at least 50 atoms) using high-performance computing. Taken together, Perturbo provides efficient and broadly applicable ab initio tools to investigate electron-phonon interactions and carrier dynamics quantitatively in metals, semiconductors, insulators, and 2D materials.
