Welcome to berry suite homepage

berry is a set of programs that calculate Berry connections from DFT calculations.

Berry connections can be used to calculate the first order optical conductivity and the second order optical conductivity for second harmonic generation (SHG).

In practice it retrieves the wavefunctions and their gradients in reciprocal space totally ordered by untangled bands, where continuity applies. Therefore, this suite of programs can be used in other calculations other than Berry connections and related topics, with small adaptations.

This version 0.1.0 is the very beginning and so it still has many limitations. It can only be used with 2D materials and with DFT suite Quantum Espresso.

It is expected that this software will evolve with more possibilities in the near future.

We wellcome contributors

The list of TODOs is huge at this stage, and people willing to contribute are very wellcome.

Support or Contact

This project is maintained by Ricardo Mendes Ribeiro (ricardo.ribeiro@physics.org).