TRACK: A python code for calculating the transport properties of correlated electron systems using Kubo formalism

Exploring the transport properties of different materials brings new avenue for basic understanding of emergent phenomena and practical applications in many different fields. Here, we report a program named as TRACK (TRAnsport properties for Correlated materials using Kubo formalism) which is written in Python 3 for calculating temperature dependent electrical conductivity, electronic part of thermal conductivity, Seebeck coefficient and Lorenz number. In this code, Kubo linear-response formalism is utilized for computing these parameters using both interacting and non-interacting electronic structure methods. The formula for transport coefficients is accordingly modified to obtain the transport parameters under relaxation time approximation using band-theory. The basic inputs of this program are the structural information, dense k-points sampling in the irreducible part of the Brillouin zone and the information of velocity matrix elements, which can be calculated using third-party ab-initio package. TRACK is expected to calculate the transport properties of different class of materials. The code has been benchmarked by performing calculation on three different types of materials namely Vanadium (V), FeSi and LaCoO3, which are metal, semiconductor and Mott insulator, respectively. The temperature dependent behaviour of the transport coefficients for these materials show fairly good agreement with the corresponding experimental data.Program summaryProgram Title: TRACKCPC Library link to program files: https://doi .org /10 .17632 /jdt9tfkt4v.1Developer's repository link: https://sourceforge .net /projects /track-code /files /TRACK .zip /downloadLicensing provisions: GPLv3Programming language: Python3External routines/libraries: NumPy, SciPy, TimeNature of problem: Calculating the transport parameters using the Kubo linear-response formalism.Solution method: We present a Python3 open source code for calculating transport coefficients using Kubo formalism. Both interacting and non-interacting electronic structure methodology are possible to be used for computing transport parameters.(c) 2022 Elsevier B.V. All rights reserved.

Automated summary

Exploring the transport properties of different materials brings new avenues for understanding emergent phenomena and practical applications. The program TRACK is introduced for calculating transport properties using the Kubo formalism. It can compute temperature-dependent electrical conductivity, electronic part of thermal conductivity, Seebeck coefficient, and Lorenz number. The program has been benchmarked on different materials and shows good agreement with experimental data.