bcal: Program for the calculation of band structure and effective mass for organic semiconductor crystals¶
Overview¶
bcal is a tool for calculating the band structure and effective masses of
organic semiconductors. Starting from a crystal structure (CIF), it generates
quantum-chemistry inputs, runs DFT calculations, extracts the molecular-orbital
matrices, and builds a tight-binding Hamiltonian. From the resulting band
dispersion it reports the HOMO and LUMO band edges together with their
principal effective masses and axis vectors, and draws the band diagram along a
configurable high-symmetry k-path.
API Reference