Research Packages

1D/2D drift-diffusion TCAD simulator for solar cells, featuring automated Bayesian optimization and an interactive local LLM assistant.

Automated bridge from Quantum ESPRESSO to TCAD-ready material data (optical / dielectric properties and simple 1D device checks).

Config-driven high-throughput materials discovery funnel featuring structure generation, ML relaxation, and DFTB+ calculations.

AiiDA plugin for running DFTB+ calculations, managing inputs/outputs, and storing parameters queryably in the database.