P-TRANS is a software to simulate phonon transport in arbitrary nanostructures based on the Boltzmann transport theory. The core part of the software is a Monte Carlo ray-tracing solver that uses the stochastic method to sample phonon transport in various nanostructures. The solver is written in FORTRAN with well-organized modules utilizing the OpenMP and MPI parallelization to achieve high performance. The software can handle a typical calculation of nanostructures with a feature size of ∼1000 nm on a normal PC within seconds, which is useful when exploring the wide variety of structures, for instance for structural optimization or high-throughput screening in material informatics. The software takes the bulk phonon properties obtained from the first-principles anharmonic lattice dynamics calculations as inputs. The database of bulk phonon properties is available on the software webpage, which currently contains ∼60 materials and will increase in the future. We also provide a graphical user interface to design the nanostructures and to run the simulation for non-expert users. In this paper, we introduce the theoretical background, the technical details and implementation, and the applications of the software.

P-TRANS

• C. Shao, T. Hori and J. Shiomi*, “P-TRANS: A Monte Carlo ray-tracing solver for phonon transport in nanostructures”, Computer Physics Communications, under review, minor revision.