SKiES: The program for ab initio calculations of transport properties based on Allen's method for solving Boltzmann equation
Description
Accurate modeling of transport properties, such as electrical resistivity and electronic contribution to thermal conductivity, is essential for understanding charge and heat transport in materials. We introduce SKiES, an open-source code for calculating temperature-dependent transport properties using Allen's lowest-order variational approximation. Being integrated with Quantum ESPRESSO ab initio package and EPW software for electron–phonon coupling calculations, SKiES leverages maximally localized Wannier functions and advanced Brillouin zone sampling techniques, including Allen's tetrahedron method, to achieve high accuracy. Application to silver demonstrates excellent agreement with experimental data, showcasing the capabilities of SKiES for precise and efficient transport property evaluations. This tool provides a robust framework for researchers investigating electronic transport phenomena in solids.