Our group are developing some useful algorithms & codes for the ab-initio calculations of various material properties. We are glad to share our codes with others, who can find the source codes, examples, and user guides below.
(1) Code hTST for reaction rates
Our code hTST is a small but effective tool to calculate the reaction rates of impurities, defects, or adsorbates in materials or on surfaces.
[dowload the stuffs for hTST]
(2) Code Sort-Phonons
The phonon spectra of solids as calculated from DFT codes are not sorted simply according to the frequency order. Our code Sort-Phonons can help sort the phonon branches according to their eigenvector symmetries, which have physical rationale and are helpful for our in-depth analyses.
[dowload the stuffs for Sort-Phonons]
(3) Code Band-Analysis
Our code Band-Analysis can sort the electronic band dispersions according to the eigenvector symmetries, as well as calculate the character of each electronic state in the band dispersions.
[dowload the stuffs for Band-Analysis]
(4) Code SC-QHA
Our code SC-QHA can calculate thermal expansion of solids in a highly efficient way, and can also calculate many special materials that are challenging for conventional quasiharmonic approximation (QHA) method.
[dowload the stuffs for SC-QHA]