PERTURBO: A software package for ab initio electron–phonon interactions, charge transport and ultrafast dynamics

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 interactions 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.Perturbo是一款用于材料中电荷输运与超快载流子动力学的第一性原理计算软件包。当前版本聚焦于电子-声子相互作用，可计算电导率、载流子迁移率（carrier mobility）、塞贝克系数（Seebeck coefficient）等声子限制输运性质；同时能够模拟存在电子-声子散射场景下的超快非平衡电子动力学过程。Perturbo以密度泛函理论（Density Functional Theory）与密度泛函微扰理论（Density Functional Perturbation Theory）的计算结果作为输入，并采用Wannier插值（Wannier interpolation）以降低计算开销。其支持块体与二维材料的守恒模赝势（norm-conserving pseudopotentials）、超软赝势（ultrasoft pseudopotentials）、自旋轨道耦合（spin–orbit coupling）以及极性电子-声子相互作用场景。该软件实现了混合MPI+OpenMP并行化方案，可依托高性能计算资源对包含至少50个原子的大型体系开展高效计算。综上，Perturbo提供了高效且普适性强的从头算工具，可定量研究金属、半导体、绝缘体以及二维材料中的电子-声子相互作用与载流子动力学过程。