Electronic coarse-graining

The goal of electronic coarse-graining of a semiconductor is to construct a minimal local basis providing an accurate description of the frontier orbitals and near-gap excitations under small atomic displacements. It serves as a basis for first-principles electron-phonon models. In particular, it gives electronic intermolecular couplings, which themselves provide electronic connectivity map of the semiconductor.


  1. Stability/robustness of the coarse-grained basis wrt molecular fluctuations at ambient conditions
  2. Robustness and scalability of the coarse-graining algorithm
  3. Quality control of the coarse-grained basis and matrix elements
  4. Accurate extrapolation to infinite system (if needed)