The goal of DFTTK is to make high-throughput first-principles calculations as simple as possible. The density functional theory (DFT) based software VASP is employed to perform first-principles calculations. In addition to thermodynamic properties via the quasiharmonic approach, we proposed that any property, as long as it is dependent on the volume or stain, can be predicted using a quasi-static approach implemented by our group according to (i) the predicted property-volume/strain relationship from first-principles calculations directly and (ii) the volume/strain-temperature relationship of materials from the quasiharmonic approach.

For a given structure and elements, calculate all kinds of thermodynamic properties at finite temperature and pressure by a first-principles approach based on density functional theory, including lattice vibration, thermal electron excitation, Seebeck coefficient, Lorenz number, effective charge carrier concentration, etc.

If you use DFTTK in your research, please consider citing the following work:

Y. Wang, M. Q. Liao, B. J. Bocklund, P. Gao, S. L. Shang, H. J. Kim, A. M. Beese, L. Q. Chen, and Z. K. Liu, DFTTK: Density functional theory toolkit for high-throughput lattice dynamics calculations, CALPHAD 75 (2021) 102355. DOI: 10.1016/j.calphad.2021.102355.