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

Zhou, Jin-Jian and Park, Jinsoo and Lu, I-Te and Maliyov, Ivan and Tong, Xiao and Bernardi, Marco (2021) Perturbo: A software package for ab initio electron–phonon interactions, charge transport and ultrafast dynamics. Computer Physics Communications, 264 . Art. No. 107970. ISSN 0010-4655. doi:10.1016/j.cpc.2021.107970. https://resolver.caltech.edu/CaltechAUTHORS:20200213-150248226

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Abstract

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. Program summary: Program Title: Perturbo; CPC Library link to program files: https://doi.org/10.17632/34m2p6v79t.1; Developer’s repository link: https://perturbo-code.github.io; Licensing provisions: GNU General Public Licence 3.0; Programming language: Fortran, Python; External routines/libraries: LAPACK, HDF5, MPI, OpenMP, FFTW, Quantum-ESPRESSO, Wannier90; Nature 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.


Item Type:Article
Related URLs:
URLURL TypeDescription
https://doi.org/10.1016/j.cpc.2021.107970DOIArticle
https://arxiv.org/abs/2002.02045arXivDiscussion Paper
https://doi.org/10.17632/34m2p6v79t.1DOICPC Library link to program files
https://perturbo-code.github.io/Related ItemDeveloper’s repository link
ORCID:
AuthorORCID
Zhou, Jin-Jian0000-0002-1182-9186
Bernardi, Marco0000-0001-7289-9666
Additional Information:© 2021 Elsevier B.V. Received 7 February 2020, Accepted 28 February 2021, Available online 22 March 2021. The review of this paper was arranged by Prof. D.P. Landau. We thank V.A. Jhalani and B.K. Chang for fruitful discussions. This work was supported by the National Science Foundation, United States under Grants No. ACI-1642443 for code development and DMR-1750613 for theory development. J.-J.Z. acknowledges support by the Joint Center for Artificial Photosynthesis, a DOE Energy Innovation Hub, supported through the Office of Science of the U.S. Department of Energy, United States under Award No. DE-SC0004993. J.P. acknowledges support by the Korea Foundation for Advanced Studies, South Korea. I-T.L. was supported by the Air Force Office of Scientific Research through the Young Investigator Program, Grant FA9550-18-1-0280. X.T. was supported by the Resnick Institute at Caltech. This research used resources of the National Energy Research Scientific Computing Center, a DOE Office of Science User Facility supported by the Office of Science of the U.S. Department of Energy, United States under Contract No. DE-AC02-05CH11231. The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.
Group:JCAP, Resnick Sustainability Institute
Funders:
Funding AgencyGrant Number
NSFACI-1642443
NSFDMR-1750613
Department of Energy (DOE)DE-SC0004993
Korea Foundation for Advanced StudiesUNSPECIFIED
Air Force Office of Scientific Research (AFOSR)FA9550-18-1-0280
Resnick Sustainability InstituteUNSPECIFIED
Department of Energy (DOE)DE-AC02-05CH11231
Subject Keywords:Charge transport; Ultrafast dynamics; Electron–phonon interactions; Wannier functions
DOI:10.1016/j.cpc.2021.107970
Record Number:CaltechAUTHORS:20200213-150248226
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:20200213-150248226
Official Citation:Jin-Jian Zhou, Jinsoo Park, I-Te Lu, Ivan Maliyov, Xiao Tong, Marco Bernardi, Perturbo: A software package for ab initio electron–phonon interactions, charge transport and ultrafast dynamics, Computer Physics Communications, Volume 264, 2021, 107970, ISSN 0010-4655, https://doi.org/10.1016/j.cpc.2021.107970.
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:101280
Collection:CaltechAUTHORS
Deposited By: George Porter
Deposited On:13 Feb 2020 23:08
Last Modified:21 Apr 2021 20:59

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