The dynamical mean-field theory (DMFT), in combination with density functional theory (DFT), has been developed into a powerful computational tool for materials with strong electronic correlations. Nevertheless, DMFT is based on the solution of a quantum impurity model and can account only for local electronic correlations. Diagrammatic extensions of DMFT such as the dynamical vertex approximation (DΓA) are attempting to include nonlocal correlations and long-range Coulomb interactions.

This work [1] investigates interference effects in finite sections of 1D moiré crystals using the Landauer-Büttiker formalism within the tight-binding approximation. We explain interlayer transport in double-wall carbon nanotubes and demonstrate that wave function interference is visible at the mesoscale: in the strong coupling regime, as a periodic modulation of quantum conductance and emergent localized states; in the localized-insulating regime, as a suppression of interlayer transport, and oscillations of the density of states.

In the Kohn-Sham formulation of density functional theory (DFT) [1], the ground-state density of interacting electrons can be obtained from a fictitious system of independent particles in an effective potential. Although DFT is in principle exact the effective potential contains an unknown quantity called the exchange-correlation (xc) potential. In this talk we propose a new approximation to the xc potential using a general approach called "Connector Theory" (COT) [2].

In this talk I present a fully ab initio approach to model the generation of non-equilibrium coherent
excitonic states with ultra-short laser pulses. The modelling is achieved via the real-time propagation
of the density matrix projected in the Kohn-Sham basis set, within the time{dependent Hartree plus
Screened EXchange (TD-HSEX) approaximation [1].
I show how the generated density matrix can be used to model transient spectroscopy signals

Accurate models and simulations of the vibrational properties of 1D materials are crucial for

the analysis and prediction of transport and spectroscopic properties. In the long-wavelength

limit, longitudinal polar-optical phonons (those probed by IR and Raman spectroscopies) are

known to undergo a frequency shift which depends strongly on dimensionality. In 3D, this leads

to a roughly constant separation between the optical modes across the Brillouin zone, termed

The Extended Koopman’s Theorem (EKT) [1,2] provides a straightforward way to compute charged excitations from any level of theory.
In this work we get insight into the quality of removal/addition energies obtained using the EKT within reduced density matrix functional theory (RDMFT) [3].