Perturbo: a software package for ab initio electron-phonon interactions, charge transport and ultrafast dynamics
| Autor: | Zhou, Jin-Jian, Park, Jinsoo, Lu, I-Te, Maliyov, Ivan, Tong, Xiao, Bernardi, Marco |
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| Rok vydání: | 2020 |
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| Zdroj: | Comput. Phys. Commun. 264, 107970 (2021) |
| Druh dokumentu: | Working Paper |
| DOI: | 10.1016/j.cpc.2021.107970 |
| Popis: | 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. Comment: 17 pages, 8 figures, submitted |
| Databáze: | arXiv |
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