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mDCThermalC is a program written in Python for computing lattice thermalconductivity of crystalline bulk materials using the modified Debye-Callawaymodel. Building upon the traditional Debye-Callaway theory, the modified modelobtains the lattice thermal conductivity by averaging the contributions fromacoustic and optical branches based on their specific heat. The only inputs ofthis program are the phonon spectrum, phonon velocity and Gruneisen parameter,all of which can be calculated using third-party ab initio packages, making themethod fully parameter-free. This leads to a fast and accurate evaluation andenables high-throughput calculations of lattice thermal conductivity even inlarge and complex systems. In addition, this program calculates the specificheat and phonon relaxation times for different scattering processes, which willbe beneficial for understanding the phonon transfer behavior.

mDCThermalC: A program for calculating thermal conductivity quickly and accurately