期刊
COMPUTER PHYSICS COMMUNICATIONS
卷 231, 期 -, 页码 140-145出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.cpc.2018.05.010
关键词
Boltzmann transport equation; BoltzTraP
资金
- Communaute francaise de Belgique through an ARC grant [AIMED 15/19-09]
- Belgian Fonds National de la Recherche Scientifique FNRS [PDR T.1077.15-1/7]
- M-era.net through the ICETS project (DFG) [MA 5487/4-1]
- EU Horizon 2020 [645776]
- FRS-FNRS [G.A. 2.5020.11]
- Tier-1 supercomputer of the Federation Wallonie-Bruxelles - Walloon Region [G.A. 1117545]
- PRACE-3IP DECI grants
- Vienna Scientific Cluster [70958]
BoltzTraP2 is a software package for calculating a smoothed Fourier expression of periodic functions and the Onsager transport coefficients for extended systems using the linearized Boltzmann transport equation. It uses only the band and k-dependent quasi-particle energies, as well as the intra-band optical matrix elements and scattering rates, as input. The code can be used via a command-line interface and/or as a Python module. It is tested and illustrated on a simple parabolic band example as well as silicon. The positive Seebeck coefficient of lithium is reproduced in an example of going beyond the constant relaxation time approximation. Program summary Program Title: Bolt zTraP2 Program Files doi: http://dx.doLorg/10.17632/bzb9byx8g8.1 Licensing provisions: GPLv3 Programming language: Python and C++ External routines/libraries: NumPy, SciPy, Matplotlib, spglib, ase, fftw, VTK, netCDF4, Eigen Nature of problem: Calculating the transport coefficients using the linearized Boltzmann transport equation within the relaxation time approximation. Solution method: Smoothed Fourier interpolation (C) 2018 Elsevier B.V. All rights reserved.
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