Temperature dependent effective potential 1.1

What is this?

The TDEP package is a collection of tools for finite temperature lattice dynamics. Features include, but are not limited to temperature dependent phonon frequencies, anharmonic free energy and lattice thermal conductivity. The package is released under the MIT license, available on github.

What can you do with this code?

The capabilites are growing constantly. A good place to start would be to read through the papers that have used TDEP in the past, the list can be found here.

How to?

If you are new, there is a getting started guide. There are example workflows, for simple and more complicated things.

Interfaces

This is not a stand-alone package. TDEP interfaces with atomistic codes, such as DFT codes or classical forcefields. The basic requirement is that must be able to calculate forces and energies from a given atomic configuration. So far, TDEP has successfully been used in combination with

  • VASP
  • Abinit
  • FHI-AIMS
  • Quantum Espresso
  • LAMMPS

Adding support for additional atomistic packages is straightforward, as long as the package can output energies, positions, and forces.

Developers

TDEP is developed by Olle Hellman.