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almaBTE v1.3 released (No replies)

sousaw
6 months ago
sousaw 6 months ago

almaBTE is a software package that solves the space- and time-dependent Boltzmann transport equation for phonons, using only ab-initio calculated quantities as inputs. The software can currently model phonon transport in bulk crystals and alloys, thin films, superlattices, and multiscale structures with size features in the nm-μm range. Among other quantities, the program can output thermal conductances and effective thermal conductivities, space-resolved average temperature profiles, and heat-current distributions resolved in frequency and space.

almaBTE builds on the strengths of shengBTE, extending ab-initio thermal transport calculations beyond single crystals in the stationary state. The design of almaBTE is also more flexible, portable and efficient, as required by its far broader design goals.

Version 1.3 of almaBTE is freely available from http://www.almabte.eu . New features with respect to previous versions include a command-line utility to extract information about particular phonon modes, and numerous tweaks to the build system in order to maximize compatibility with different platforms. A more detailed changelog can be found at

http://www.almabte.eu/index.php/2018/05/22/almabte-1-3-released/

Complete user and code documentation can be found at

http://www.almabte.eu/index.php/user-manual/




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Ab initio (from electronic structure) calculation of complex processes in materials