ArticleJournal of chemical theory and computation2026
Spin Dynamics in Open Quantum Systems: A DLvN-TDDFT Approach.
Article in Journal of chemical theory and computation, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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3 authors.
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Abstract
We present a spin-uncompensated driven Liouville-von Neumann methodology within the time-dependent density functional theory (DLvN-TDDFT) framework to model collinear electron spin transport in open quantum systems. After introducing and validating the approach, through benchmark simulations of spin-polarized transport in simple molecular junctions, we apply it to a magnetic zigzag graphene nanoribbon junction model under external electric fields. The simulations reveal rich spin-resolved current dynamics, highlighting the DLvN-TDDFT framework as a promising tool for exploring dynamical spintronic phenomena in low-dimensional open quantum systems.
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