AITRANSS
An efficient quantum transport package
AITRANSS (ab initio transport simulations) is a quantum transport package that operates in combination with conventional electronic structure codes that use localized basis sets. Originally developed for use with Turbomole, AITRANSS has since expanded its compatibility and is now primarily used alongside FHI-aims. This versatile post-processing module enables precise calculations of electron transport properties, leveraging the Landauer formalism within a non-equilibrium Green’s function (NEGF) framework.
AITRANSS offers high precision calculations and exceptional scalability within the approximations of NEGF and DFT. It offers extensive flexibility in electrode shape and material, making it suitable for a wide range of quantum transport simulations.
What can you do with AITRANSS?
- Transport calculations through single molecules based on DFT combined with non-equilibrium Green’s function formalism.
- Fully self-consistent current-voltage calculations beyond linear response.
- Collinear and non-collinear (one-shot) transport calculations.
- Spin-orbit torques in single molecules.
AITRANSS is a project centered at Universität Regensburg. The current lead developers are:
- María Camarasa Gómez, Centro de Física de Materiales (CFM), CSIC-UPV/EHU (maria.camarasa [at] ehu [dot] eus)
- Daniel Hernangómez Pérez, CIC nanoGUNE (d.hernangomez [at] nanogune [dot] eu)
- Ferdinand Evers, Universität Regensburg (f.evers [at] ur [dot] de)