The Quantum Materials by Design group actively contributes to the development of Open Source softwares and FAIR Databases:

SIESTA:

“Density functional Bogoliubov-de Gennes theory for superconductors implemented in the SIESTA code”, R. Reho, N. Wittemeier, A. H. Kole, P. Ordejón, and Z. Zanolli, Phys. Rev. B 110, 134505 (2024) 

"Quantum Transport with Spin Orbit Coupling: New Developments in TranSIESTA", N. Wittemeier, N. Papior, M. Brandbyge, Z. Zanolli, P. Ordejón, 2025

YAMBO  

“YamboPy”, DOI: 0.5281/zenodo.15012962 a python package providing additional functionalities for both Quantum Espresso (QE) and Yambo. It deals with simulation data analysis and visualization (working directly with binary hdf5/netcdf databases) and workflow managing.

FAIR Data:

R. Reho, N. Wittemeier, A. H. Kole, P. Ordejón, Z. Zanolli, Density functional Bogoliubov-de Gennes theory for superconductors implemented in the SIESTA code, Materials Cloud Archive 2024.143 (2024), https://doi.org/10.24435/materialscloud:3k-4e

T. Sohier, P. M. M. C. de Melo, Z. Zanolli, M. J. Verstraete, The impact of valley pro?le on the mobility and Kerr rotation of transition metal dichalcogenides, Materials Cloud Archive 2022.178 (2022), https://doi.org/10.24435/materialscloud:er-mz

Proximity-Induced Superconductivity in PbTe/Pb heterostructures from first–principles, NOMAD, 2025