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alamode

Ab initio simulator for thermal transport and lattice anharmonicity

archimedes-nitrides

Fork of GNU Archimedes to add support for III-Nitride materials (GaN, AlN, and AlGaN)

argon_tc_gk

elphbolt

A solver for the coupled and decoupled electron and phonon Boltzmann transport equations.

epw-nano

Modified EPW code for first principles calculation of electron transport and thermoelectric property of materials, including electron-phonon scattering, defect scattering, and phonon drag.

epwgen

script to generate input files for EPW

examples

Fortran and Python examples to accompany the book "Computer Simulation of Liquids" by Michael P. Allen and Dominic J. Tildesley (2nd edition, Oxford University Press, 2017). Use the "Clone or download" button, or follow the "...releases" link below.

f19-06623

Course repository for 06-623

fftool

Tool to build force field input files for molecular simulation.

fortran

Fortran materials

kaldo

Anharmonic Lattice Dynamics

lammps_rigid_gk

Modify LAMMPS to calculate the thermal conductivity of rigid-body system from Green-Kubo method

phnegf

Python scripts to investigate the phonon transport for perfect crystal on the basis of NEGF theory

scripts

Some useful scritps and setting

shaocheng16

shaocheng16.github.io

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