elphbolt: An ab initio solver for the coupled and decoupled electron and phonon Boltzmann transport equations

ORAL

Abstract

Calculation of the electron-phonon (e-ph) drag effect requires addressing the self-consistent transport of both these species. Here we present elphbolt [1] -- a free/libre software for solving both the coupled and decoupled e and ph Boltzmann transport equations. This software allows the efficient calculation of the effect of the mutual e-ph drag on the thermal and charge conductivities, and the thermopower. The code uses ab initio e-ph and ph-ph couplings and employs a novel iterative procedure that enforces the Kelvin-Onsager relationship between the Seebeck and the Peltier thermopowers, as mandated by thermodynamics. The code also takes advantage of the coarray feature of modern Fortran, which provides convenient native syntax for parallelization. In this talk, we highlight the design and capabilities of the code with examples. The code is hosted at https://github.com/nakib/elphbolt.


[1] Protik, N. H., Li, C., Pruneda, M., Broido, D. and Ordejón, P., 2021. elphbolt: An ab initio solver for the coupled electron-phonon Boltzmann transport equations. arXiv preprint arXiv:2109.08547.

*NHP, MP, and PO were funded by EC through H2020-NMBP-TO-IND project GA n. 814487 (INTERSECT), Spanish MICIU, AEI and EU FEDER (Grant No. PGC2018-096955-B-C43), and Generalitat de Catalunya (Grant No. 2017SGR1506). We also acknowledge the European Union MaX Center of Excellence (EU-H2020 Grant No. 824143). ICN2 is supported by the Severo Ochoa program from Spanish MINECO (Grant No. SEV-2017-0706) and the CERCA Program of Generalitat de Catalunya. CL and DB were supported by the U.S. Department of Energy (DOE), Office of Science, Basic Energy Sciences under award # DE-SC0021071. We acknowledge the computer resources at MareNostrum and LaPalma and the technical support provided by Barcelona Supercomputing Center (FI-2021-1-0016) and Center for Astrophysics in La Palma (QS-2021-1-0022), respectively. We also acknowledge computational support from the Boston College Linux clusters.

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Publication: Protik, N. H., Li, C., Pruneda, M., Broido, D. and Ordejón, P., 2021. Elphbolt: An ab initio solver for the coupled electron-phonon Boltzmann transport equations. arXiv preprint arXiv:2109.08547.

Presenters

  • Nakib H Protik

    • Catalan Institute of Nanoscience and Nanotechnology (ICN2)

Authors

  • Nakib H Protik

    • Catalan Institute of Nanoscience and Nanotechnology (ICN2)

  • Chunhua Li

    • Boston College

  • Miguel A Pruneda

    • Catalan Institute of Nanoscience and Nanotechnology (ICN2)

  • David A Broido

    • Boston College

  • Pablo Ordejon

    • ICN2 Barcelona
    • Catalan Institute of Nanoscience and Nanotechnology (ICN2)