Claudio Verdozzi

Dynamical Coulomb Blockade and the Derivative Discontinuity of Time-Dependent Density Functional Theory

The role of the discontinuity of the exchange-correlation potential of density functional theory is studied in the context of electron transport and shown to be intimately related to Coulomb blockade. By following the time evolution of an interacting nanojunction attached to biased leads, we find that, instead of evolving to a steady state, the system reaches a dynamical state characterized by correlation-induced current oscillations. Our results establish a dynamical picture of Coulomb blockade manifesting itself as a periodic sequence of charging and discharging of the nanostructure.

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

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.

Classical nuclear motion in quantum transport

An ab initio quantum-classical mixed scheme for the time evolution of electrode-device-electrode systems is introduced to study nuclear dynamics in quantum transport. Two model systems are discussed to illustrate the method. Our results provide the first example of current-induced molecular desorption as obtained from a full time-dependent approach and suggest the use of ac biases as a way to tailor electromigration. They also show the importance of nonadiabatic effects for ultrafast phenomena in nanodevices.

Some open questions in TDDFT: Clues from lattice models and Kadanoff–Baym dynamics

Two aspects of TDDFT, the linear response approach and the adiabatic local density approximation, are examined from the perspective of lattice models. To this end, we review the DFT formulations on the lattice and give a concise presentation of the time-dependent Kadanoff-Baym equations, used to asses the limitations of the adiabatic approximation in TDDFT. We present results for the density response function of the 3D homogeneous Hubbard model, and point out a drawback of the linear response scheme based on the linearized Sham-Schluter equation. We then suggest a prescription on how to amend it. Finally, we analyze the time evolution of the density in a small cubic cluster, and compare exact, adiabatic-TDDFT and Kadanoff-Baym equations densities. Our results show that non-perturbative (in the interaction) adiabatic potentials can perform quite well for slow perturbations but that, for faster external fields, memory effects, as already present in simple many-body approximations, are clearly required

Dynamics of strongly correlated fermions: Ab initio results for two and three dimensions

Quantum transport of strongly correlated fermions is of central interest in condensed matter physics. Here, we present first-principle nonequilibrium Green functions results using T -matrix selfenergies for finite Hubbard clusters of dimension 1, 2, 3. We compute the expansion dynamics following a potential quench and predict its dependence on the interaction strength and particle number. We discover a universal scaling, allowing an extrapolation to infinite-size systems, which shows excellent agreement with recent cold atom diffusion experiments [Schneider et al., Nat. Phys. 8, 213 (2012)].

Can we always get the entanglement entropy from the Kadanoff-Baym equations? The case of the T-matrix approximation

We study the time-dependent transmission of entanglement entropy through an out-of-equilibrium model interacting device in a quantum transport set-up. The dynamics is performed via the Kadanoff-Baym equations within many-body perturbation theory. The double occupancy

Three-dimensional dynamics of a fermionic Mott wedding-cake in clean and disordered optical lattices

, needed to determine the entanglement entropy, is obtained from the equations of motion of the single-particle Greens function. A remarkable result of our calculations is that

Two-particle spin entanglement in magnetic Anderson nanoclusters

can become negative, thus not permitting to evaluate the entanglement entropy. This is a shortcoming of approximate, and yet conserving, many-body self-energies. Among the tested perturbation schemes, the