Phonon Transport Simulator

Key Features

• PhonTS is a lattice dynamics code that calculates thermal conductivity via the solution of the Boltzmann Transport Equation (BTE) for phonons.
• PhonTS has built in classical potentials (Buckingham, Morse, Lennard-Jones, Tersoff, Stillinger-Weber) and interfaced to other codes in order to take advantage of other potentials (LAMMPS) or first principles electronic structure calculations (VASP, Quantum Espresso)
• PhonTS is written in Fortran and runs on single processors or in parallel using MPI.
• PhonTS is distributed as an open source code under the terms of the GPL. The current version can be downloaded here.

News

• 28/03/18 PhonTS version 2.0.0 now available: this update includes Virtual Crystal Approximation capability and relaxes the limitation of the orthorhombic cells - now any lattice is possible! Other minor bugs fixes.
• 26/05/15 PhonTS version 1.1.5 is available in the download section, which corrects a few bugs, namely in the calcaulations of the numerical derivatives of of the non-cubic cells.
• 30/03/15 PhonTS version 1.1.4 is available in the download section, which includes QE example calculation and corrects a few minor bugs.
• 30/03/15 Paper entitled "Phonon Transport Simulations (PhonTS)" published in Computer Physics Communications is now available online as a preprint here . We suggest citing this paper from now on for publications employing PhonTS.
• 02/02/15 PhonTS version 1.1.3 is available in the download section, corrects for a few small bugs in main BTE solver routine, which in rare instances might cause "NaN" to appear for thermal conductivity.
• 13/10/14 PhonTS version 1.1.2 is available in the download section, corrects for a few small bugs in supercell construction and atom name recognitions.
• 08/07/14 PhonTS version 1.1.1 is available in the download section, corrects a bug in the Makefile, which caused compilation errors in later versions of the ifort compiler.
• 06/06/14 PhonTS version 1.1.0 is available in the download section, now with the variational solution of the BTE and other minor improvements.
• 27/02/14 PhonTS version 1.0.3 is available in the download section, correcting for some input/output bugs and other minor improvements.
• 20/12/13 PhonTS version 1.0.2 is available in the download section, correcting for core-shell model bug and other minor improvements.
• 30/10/13 PhonTS version 1.0.0 is available in the download section now.
• 24/10/13 Webpage started, PhonTS version 1.0.0 will be available soon!