AlmaBTE’s anharmonic module passes its first test

The anharmonic module which lies at the core of AlmaBTE has passed its first test: being able to reproduce the thermal conductivity of bulk Si as a function of temperature.

The physical formalism in this module is derived from AlmaBTE’s team’s previous experience in implementing ShengBTE. Although still lacking some of the postprocessing features of its parent software, the core of AlmaBTE outperforms ShengBTE in several key aspects. Notably, its implementation allows it to sweep over a range of temperatures and to seamlessly deal with several compounds in the same run, thanks to its saving and re-using all temperature-independent quantities in an optimally efficient way.