Berry: A code for the differentiation of Bloch wavefunctions from DFT calculations
Mesoscale and Nanoscale Physics
2023-05-31 v2 Other Condensed Matter
Abstract
Density functional calculations of electronic structures of materials is one of the most used techniques in theoretical solid state physics. These calculations retrieve single electron wavefunctions and their eigenenergies. The berry suite of programs amplifies the usefulness of DFT by ordering the eigenstates in analytic bands, allowing the differentiation of the wavefunctions in reciprocal space. It can then calculate Berry connections and curvatures and the second harmonic generation conductivity. The berry software is implemented for two dimensional materials and was tested in hBN and InSe. In the near future, more properties and functionalities are expected to be added.
Keywords
Cite
@article{arxiv.2006.02744,
title = {Berry: A code for the differentiation of Bloch wavefunctions from DFT calculations},
author = {Leander Reascos and Fábio Carneiro and André Pereira and Nuno Filipe Castro and Ricardo Mendes Ribeiro},
journal= {arXiv preprint arXiv:2006.02744},
year = {2023}
}