Berry: A code for the differentiation of Bloch wavefunctions from DFT calculations

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.

References in corpus (10)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Advanced capabilities for materials modelling with Quantum ESPRESSO
• Maximally-localized generalized Wannier functions for composite energy bands
• Optimized norm-conserving Vanderbilt pseudopotentials
• Chern Numbers in Discretized Brillouin Zone: Efficient Method of Computing (Spin) Hall Conductances
• Optimization Algorithm for the Generation of ONCV Pseudopotentials
• Gauge covariances and nonlinear optical responses
• Linear and nonlinear optical response of crystals using length and velocity gauges: Effect of basis truncation
• Nonlinear photocurrents in two-dimensional systems based on graphene and boron nitride
• A study of the nonlinear optical response of the plain graphene and gapped graphene monolayers beyond the Dirac approximation