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Manuscript Title: Phonon Transport Simulator (PhonTS)
Authors: Aleksandr Chernatynskiy, Simon R. Phillpot
Program title: PhonTS
Catalogue identifier: AEVO_v1_0
Distribution format: tar.gz
Journal reference: Comput. Phys. Commun. 192(2015)196
Programming language: Fortran90.
Computer: Linux cluster.
Operating system: Linux.
Has the code been vectorised or parallelized?: Yes, via the MPI-libraries
RAM: 200 MB
Keywords: Thermal conductivity, Boltzmann transport equation, phonon transport.
Classification: 7.8, 7.9.

External routines: LAPACK, MPI-libraries

Nature of problem:
Computes thermal conductivity in crystal solids from the level of the interatomic interactions.

Solution method:
Iterative or variational solution of the Boltzmann Transport Equation for phonons, by treating anharmonicity as a perturbation to the harmonic problem.

Running time:
Problem dependent. For solid argon (4 atoms in the conventional cell, k-space mesh of 9x9x9, classical potential, fully convergent results) simulations take ~104 seconds on a single processor.