Perturbo: A software package for ab initio electron–phonon interactions, charge transport and ultrafast dynamics
Perturbo: A software package for ab initio electron–phonon interactions, charge transport and ultrafast dynamics
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Perturbo：用于从头算电子声子相互作用、电荷传输和超快动力学的软件包
DOI：
10.1016/j.cpc.2021.107970
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发表时间：
2021
影响因子：
6.3
通讯作者：
Bernardi, Marco
中科院分区：
文献类型：
--
作者：
Zhou, Jin-Jian;Park, Jinsoo;Lu, I-Te;Maliyov, Ivan;Tong, Xiao;Bernardi, Marco
Perturbo是一个用于材料中电荷输运和超快载流子动力学的第一性原理计算的软件包。目前的版本侧重于电子-声子相互作用，可以计算声子限制的输运性质，如电导率，载流子迁移率和塞贝克系数。它还可以模拟存在电子-声子散射的超快非平衡电子动力学，微扰来自密度泛函理论和密度泛函微扰理论计算结果作为输入，并采用Wannier插值以减少计算量。它支持范数守恒和超软赝势，自旋轨道耦合和极性电子-声子相互作用的散装和2D材料。混合MPI加上OpenMP并行化的实施，使大型系统（高达至少50个原子）使用高性能计算的高效计算。Perturbo提供了高效且广泛适用的初始化工具，可用于定量研究金属、半导体、绝缘体和2D材料中的电子-声子相互作用和载流子动力学。程序摘要程序标题：PerturboCPC程序文件库链接：https：//doi.org/10.17632/34m2p6v79t.1开发人员存储库链接：https://perturbo-code.github.ioLicensing规定：GNU通用公共许可证3.0编程语言：Fortran，Python外部例程/库：LAPACK，HDF 5，MPI，OpenMP，FFTW，Quantum-ESTO，Wannier 90问题性质：用第一性原理计算材料的输运性质，包括电导率、载流子迁移率和Seebeck系数;模拟超快非平衡电子动力学，例如通过与声子的相互作用，激发载流子的弛豫。我们实现的第一性原理玻尔兹曼输运方程，它采用材料的性质，如电子结构，晶格动力学，和电子-声子碰撞项计算密度泛函理论和密度泛函微扰理论。玻尔兹曼输运方程数值求解计算电荷输运和模拟超快载流子动力学。使用Wannier插值来降低计算成本。附加注释：实现了混合MPI加OpenMP并行化来运行大型计算并利用高性能计算。大多数结果输出为HDF 5文件格式，这是可移植的，便于使用高级语言（如Python和Julia）进行后期处理。
Perturbois 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.Perturbouses 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,Perturboprovides efficient and broadly applicableab initiotools to investigate electron–phonon interactions and carrier dynamics quantitatively in metals, semiconductors, insulators, and 2D materials.Program summaryProgram Title:PerturboCPC Library link to program files:https://doi.org/10.17632/34m2p6v79t.1Developer’s repository link:https://perturbo-code.github.ioLicensing provisions:GNU General Public Licence 3.0Programming language:Fortran,PythonExternal routines/libraries:LAPACK,HDF5,MPI,OpenMP, FFTW,Quantum-ESPRESSO,Wannier90Nature of problem:Computing transport properties from first-principles in materials, including the electrical conductivity, carrier mobility and Seebeck coefficient; Simulating ultrafast nonequilibrium electron dynamics, such as the relaxation of excited carriers via interactions with phonons.Solution method:We implement the first-principles Boltzmann transport equation, which employs materials properties such as the electronic structure, lattice dynamics, and electron–phonon collision terms computed with density functional theory and density functional perturbation theory. The Boltzmann transport equation is solved numerically to compute charge transport and simulate ultrafast carrier dynamics. Wannier interpolation is employed to reduce the computational cost.Additional comments:Hybrid MPI plus OpenMP parallelization is implemented to run large calculations and take advantage of high-performance computing. Most results are output to HDF5 file format, which is portable and convenient for post-processing using high-level languages such as Python and Julia.