MaX researchers developed a major extension in the TranSIESTA code to enable more accurate and scalable simulations of next-generation electronic and spintronic devices.
As the energy demand of information and communication technologies continues to rise, the development of more efficient electronic devices has become a critical priority. Quantum materials and spintronic technologies offer promising pathways, but accurately simulating their transport properties remains challenging, especially under non-equilibrium conditions and when spin-orbit coupling or non-collinear spins are involved.
This work introduces a major extension of the TranSIESTA code by enabling full spinor-based quantum transport simulations within the Density Functional Theory plus Non-Equilibrium Green’s Function (DFT+NEGF) framework. Unlike most existing open-source tools, which rely on simplified spin assumptions, this implementation supports general spin configurations, including non-collinear magnetism and spin-orbit coupling. This allows for realistic modelling of advanced materials such as topological insulators and spintronic devices under operational conditions.
By closing a key methodological gap, this development enables more accurate and scalable simulations of next-generation electronic and spintronic devices. It provides researchers and engineers with a robust tool to design energy-efficient technologies, particularly in areas such as low-power electronics, quantum materials, and multi-terminal device architectures.
Reference paper
Quantum transport with spin-orbit coupling: New developments in TranSIESTA, N. Wittemeier, N. Papior, M. Brandbyge, Z. Zanolli, and P. Ordejon, Computer Physics Communications 320, 109996 (2026), https://doi.org/10.1016/j.cpc.2025.109996.