EDI is a software package to calculate electron-defect interaction and the associated properties from first principles.
Currently, EDI can calculate the following quantities:
(1) for charge-neutral point defects:
EDI matrix, carrier scattering rate/relaxation time, carrier mobility, electrical conductivity
(2) for surfaces:
carrier mobility and electrical conductivity of a slab
The codes and detailed documentation can be found at:
https://github.com/yuanyue-liu-group/EDI
If you have any questions or feedback, please let us know at:
https://github.com/yuanyue-liu-group/EDI/issues