Time Dependent Density Functional Theory meets Dynamical Mean Field Theory: Real-Time Dynamics for the 3D Hubbard model

TL;DR

This paper develops a novel approach combining Density Functional Theory and Dynamical Mean Field Theory to accurately simulate real-time dynamics in strongly correlated 3D systems, capturing Mott transition signatures.

Contribution

It introduces a new class of exchange-correlation potentials derived from DMFT for static and time-dependent DFT in 3D strongly correlated systems, including the Mott transition.

Findings

Potentials exhibit a Mott transition discontinuity at half filling.

The scheme agrees well with exact cluster results.

Applied to Bloch oscillations in the 3D Hubbard model.

Abstract

We introduce a new class of exchange-correlation potentials for a static and time-dependent Density Functional Theory of strongly correlated systems in 3D. The potentials are obtained via Dynamical Mean Field Theory and, for strong enough interactions, exhibit a discontinuity at half filling density, a signature of the Mott transition. For time-dependent perturbations, the dynamics is described in the adiabatic local density approximation. Results from the new scheme compare very favorably to exact ones in clusters. As an application, we study Bloch oscillations in the 3D Hubbard model.