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.

Requirements:

- Stability/robustness of the coarse-grained basis wrt molecular fluctuations at ambient conditions
- Robustness and scalability of the coarse-graining algorithm
- Quality control of the coarse-grained basis and matrix elements

- Determination of the electronic structure of an infinite system from calculations of its fragments (if conventional methods are unsuitable) [2D pnictogens, polymers]
- Basis optimization and calculation of matrix elements of electron-phonon Hamiltonian [charge transport in molecular solids, review on modeling]
- Basis optimization for non-adiabatic molecular dynamics
- In-depth analysis of electronic structure including a map of electronic connectivity [polymers]
- Generation of high-level descriptors for machine learning
- Hybrid approaches like QM/TB

- Fragmentation methods
- Localized molecular orbitals
- Wannier functions
- Tight-binding methods
- Tight-binding approaches in Conjugated polymers
- Multiscale modeling
- Multiscale approaches in Classical molecular dynamics
- Publications: seminar Oct 2022