Spin Dynamics in Open Quantum Systems: A DLvN-TDDFT Approach

We introduce a spin-uncompensated driven Liouville-von Neumann (DLvN) methodology within the time-dependent density functional theory (TDDFT) framework for simulating spin dynamics in open quantum systems. The method can be used to model time-dependent spin- and space-resolved electron currents in magnetic molecular junctions. The approach has been benchmarked using simple models, such as H-H and H-He-H molecular junctions, under spin-dependent bias voltages. The methodology was also utilized to simulate electron spin dynamics in a realistic graphene nanoribbon-based junction, where applying an external electric field triggers distinct spin-resolved current dynamics. Our results show that the DLvN-TDDFT method provides a robust and versatile framework for modeling dynamic spintronic functionalities in open magnetic quantum environments.