Presentation
Development of Real-Time Density Matrix Embedding Theory for the Application to Non-Equilibrium Spin Phenomena
DescriptionEmbedding theories have emerged as a possible solution to quantum-based computational chemistry methods' “curse of dimensionality" that limit the systems that can be studied. One affected area is chiral induced spin selectivity (CISS), a phenomenon in which a molecule’s chirality influences the spin of electrons passing through the molecule. To offer a solution to the problem of dimensionality and to study CISS, we are developing the real-time extension of the wavefunction-based projected density matrix embedding theory (RT-pDMET). Previous work has shown that spin-restricted RT-pDMET is able to accurately capture electron dynamics in model systems and converges to an exact solution. Current work focuses on developing a spin non-collinear RT-pDMET to correctly capture spin phenomena, as well as implementing MPI to take advantage of embarrassingly parallel parts of the algorithm. This method will then be applied to investigate the CISS effect but has wide-reaching applications in the study of spin dynamics.
Event Type
Workshop
TimeMonday, 18 November 20242:24pm - 2:27pm EST
LocationB309
Archive
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