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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 (2020) Perturbo: a software package for ab initio electron-phonon interactions, charge transport and ultrafast dynamics. . (Unpublished)

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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.

Item Type:Report or Paper (Discussion Paper)
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URLURL TypeDescription Paper
Zhou, Jin-Jian0000-0002-1182-9186
Bernardi, Marco0000-0001-7289-9666
Additional Information:We thank V.A. Jhalani and B.K. Chang for fruitful discussions. This work was supported by the National Science Foundation under Grants No. ACI-1642443 for code development and CAREER-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 under Award No. de-sc0004993. J.P. acknowledges support by the Korea Foundation for Advanced Studies. 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 under Contract No. DE-AC02-05CH11231.
Group:JCAP, Resnick Sustainability Institute
Funding AgencyGrant Number
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
Record Number:CaltechAUTHORS:20200213-150248226
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:101280
Deposited By: George Porter
Deposited On:13 Feb 2020 23:08
Last Modified:13 Feb 2020 23:08

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