TRACK: A python code for calculating the transport properties of correlated electron systems using Kubo formalism
نویسندگان
چکیده
Exploring the transport properties of different materials brings new avenue for basic understanding emergent phenomena and practical applications in many fields. Here, we report a program named as TRACK (TRAnsport Correlated using Kubo formalism) which is written Python 3 calculating temperature dependent electrical conductivity, electronic part thermal Seebeck coefficient Lorenz number. In this code, linear-response formalism utilized computing these parameters both interacting non-interacting structure methods. The formula coefficients accordingly modified to obtain under relaxation time approximation band-theory. inputs are structural information, dense k-points sampling irreducible Brillouin zone information velocity matrix elements, can be calculated third-party ab-initio package. expected calculate class materials. code has been benchmarked by performing calculation on three types namely Vanadium (V), FeSi LaCoO3, metal, semiconductor Mott insulator, respectively. behaviour show fairly good agreement with corresponding experimental data. Program Title: CPC Library link files: https://doi.org/10.17632/jdt9tfkt4v.1 Developer's repository link: https://sourceforge.net/projects/track-code/files/TRACK.zip/download Licensing provisions: GPLv3 Programming language: Python3 External routines/libraries: NumPy, SciPy, Time Nature problem: Calculating formalism. Solution method: We present open source Both methodology possible used parameters.
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ژورنال
عنوان ژورنال: Computer Physics Communications
سال: 2023
ISSN: ['1879-2944', '0010-4655']
DOI: https://doi.org/10.1016/j.cpc.2022.108640