Density matrix embedding theory methods for non-equilibrium electron dynamics in extended systems

Josh Kretchmer
Assistant Professor
Georgia Tech

The simulation of non-equilibrium electron dynamics in extended systems provides a challenge for theoretical methods due to the need to treat both large system sizes and electron correlation. In this talk I will present our work developing extensions of density matrix embedding theory (DMET) methods to treat real-time dynamics. In DMET, the total system is partitioned into an impurity corresponding to a region of interest coupled to the surrounding environment, which is efficiently represented by a quantum bath of the same size as the impurity. We take advantage of this partitioning to develop equations of motion for the coupled impurity and bath embedding problem that allow for efficient and accurate simulation of real-time dynamics. The methodology is able to simulate non-equilibrium electron dynamics in the presence of strong correlation, reaching total system sizes unobtainable by conventional methodology.

Josh Kretchmer
Start date
Friday, March 19, 2021, 12:45 p.m.
Location

Zoom

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