$\mathrm{Perturbo}$: A software package for ab initio electron–phonon interactions, charge transport and ultrafast dynamics

Zhou, Jin-Jian; Park, Jinsoo; Lu, I-Te; Maliyov, Ivan; Tong, Xiao; Bernardi, Marco

doi:10.1016/j.cpc.2021.107970

$$\mathrm{Perturbo}$$: A software package for ab initio electron–phonon interactions, charge transport and ultrafast dynamics

Journal Article · Mon Mar 22 00:00:00 EDT 2021 · Computer Physics Communications

DOI:https://doi.org/10.1016/j.cpc.2021.107970· OSTI ID:1850879

^[1]; Park, Jinsoo ^[2]; Lu, I-Te ^[2]; Maliyov, Ivan ^[2]; ^[2]; ^[2]

California Institute of Technology (CalTech), Pasadena, CA (United States); OSTI
California Institute of Technology (CalTech), Pasadena, CA (United States)

We report 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.

View Accepted Manuscript (DOE)

Research Organization:: California Institute of Technology (CalTech), Pasadena, CA (United States)

Sponsoring Organization:: Air Force Office of Scientific Research (AFOSR); Korea Foundation for Advanced Studies; National Science Foundation (NSF); USDOE; USDOE Office of Science (SC)

Grant/Contract Number:: AC02-05CH11231; SC0004993

OSTI ID:: 1850879

Alternate ID(s):: OSTI ID: 1782347

Journal Information:: Computer Physics Communications, Journal Name: Computer Physics Communications Journal Issue: C Vol. 264; ISSN 0010-4655

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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PERTURBO: A software package for ab initio electron–phonon interactions, charge transport and ultrafast dynamics Zhou, Jin-Jian https://doi.org/10.17632/34m2p6v79t The current record is supplemented by this dataset	dataset	January 2021
PERTURBO: A software package for ab initio electron–phonon interactions, charge transport and ultrafast dynamics Zhou, Jin-Jian https://doi.org/10.17632/34m2p6v79t.1 The current record is supplemented by this dataset	dataset	January 2021

$$\mathrm{Perturbo}$$: A software package for ab initio electron–phonon interactions, charge transport and ultrafast dynamics

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