Hossein Tahmasbi, Ph.D.

Computational materials scientist — machine learning interatomic potentials, benchmarking & validation, high-throughput DFT/ML workflows. Currently at CASUS–HZDR.

aiida-gw

aiida-gw is an AiiDA plugin I have been developing for automated GW calculations of two-dimensional materials with CP2K. It provides a Typer-based command-line interface, a config-driven CP2K input builder (basis sets, pseudopotentials, and RI resolution), and three reproducible workchains — single-point, relaxation, and SCF→GW — together with OPTIMADE structure fetching and automated result parsing for G0W0 band gaps.

It powers high-throughput, reproducible workflows of the kind I build and evaluate: calculations are tracked in a database, configured via environment or config.toml, and submitted to SLURM-managed HPC clusters with full provenance.