Title: 

Real-time density matrix embedding theory: Electron dynamics method for spin transfer in strongly correlated extended systems

Abstract:

Spin-dependent carrier transport plays a key role in mechanisms like chirality-induced spin selectivity and spin transfer torque and provides future avenues for the development of next-generation information storage devices. On-going rapid developments in spintronic material design and time-resolved spectroscopy have dramatically expanded the opportunity for real-time observation of correlated electron dynamics in these systems and brought new relevancy to accurate real-time non-equilibrium electronic structure calculations.

Simulation of electron dynamics in strongly correlated systems presents a great challenge because it requires an accurate calculation of electron-electron correlation across the entirety of the system. We have successfully developed a time-dependent extension of the wavefunction-based method projected density matrix embedding theory (pDMET), which was originally designed to treat strong correlations in static systems to address these challenges. This method relies on quantum embedding principles and simulates direct propagation of electron motion by efficient partitioning of the system. Real-time pDMET shows highly accurate dynamics within several model systems and provides an efficient framework for a rigorous study of spin transfer processes in strongly correlated systems.