Related papers: Dielectric Response Near the Density-Driven Mott T…
An approximate solution to the time-dependent density functional theory (TDDFT) response equations for finite systems is developed, yielding corrections to the single-pole approximation. These explain why allowed Kohn-Sham transition…
We present a density-matrix embedding theory (DMET) study of the one-dimensional Hubbard-Holstein model, which is paradigmatic for the interplay of electron-electron and electron-phonon interactions. Analyzing the single-particle excitation…
It has been proposed that an extended version of the Hubbard model which potentially hosts rich correlated physics may be well simulated by the transition metal dichalcogenide (TMD) moir\'{e} heterostructures. Motivated by recent reports of…
We analyze the magneto-optical conductivity (and related magnitudes like transmittance and Faraday rotation of the irradiated polarized light) of some elemental two-dimensional Dirac materials of group IV (graphene analogues, buckled…
The concept of electronic correlations plays an important role in modern condensed matter physics. It refers to interaction effects which cannot be explained within a static mean-field picture as provided by Hartree-Fock theory. Electronic…
We study the filling-driven Mott transition involving the metallic and paramagnetic insulating phases in SU(N) Fermi-Hubbard models, using dynamical mean-field theory (DMFT) and the numerical renormalization group (NRG) as impurity solver.…
LDA+DMFT is a novel computational technique for ab initio investigations of real materials with strongly correlated electrons, such as transition metals and their oxides. It combines the strength of conventional band structure theory in the…
This paper is the first in a series revisiting the Faraday effect, or more generally, the theory of electronic quantum transport/optical response in bulk media in the presence of a constant magnetic field. The independent electron…
The frequency-dependent conductivity is studied for the one-dimensional Hubbard model, using a selection rule, the Bethe ansatz, and symmetries associated with conservation laws. For densities where the system is metallic the absorption…
We study the properties of a quarter-filled system of electrons on a square lattice interacting through a local repulsion $U$ and a nearest-neighbour repulsion $V$ in the limit $V=+\infty$. We identify the ground-state for $U$ large enough…
We investigate the metal-insulator Mott transition in a generalized version of the periodic Anderson model, in which a band of itinerant electrons is hybridrized with a narrow and strongly correlated band. Using dynamical mean-field theory,…
Combining classical electrodynamics and density functional theory (DFT) calculations, we develop a general and rigorous theoretical framework that describes the energetics of metal surfaces under high electric fields. We show that the…
Very large anisotropies in transport quantities have been observed in the presence of very small in-plane structural anisotropy in many strongly correlated electron materials. By studying the two-dimensional Hubbard model with…
We implement the recently developed influence functional matrix product states approach as impurity solver in equilibrium and nonequilibrium dynamical mean field theory (DMFT) calculations of the single-band Hubbard model. The method yields…
We present a new quantum molecular dynamics (MD) method where the electronic structure and atomic forces are solved by a real-space dynamical mean-field theory (DMFT). Contrary to most quantum MD methods that are based on effective…
Using first-principles calculations, we systematically investigate the spin contributions to the inverse Faraday effect (IFE) in transition metals. The IFE depends on the d-electron filling and asymmetry between excited electron and hole…
We review the basic ideas of the dynamical mean field theory (DMFT) and some of the insights into the electronic structure of strongly correlated electrons obtained by this method in the context of model Hamiltonians. We then discuss the…
The exact formulation of multi-configuration density-functional theory (DFT) is discussed in this work. As an alternative to range-separated methods, where electron correlation effects are split in the coordinate space, the combination of…
The orbital degrees of freedom are of vital importance in explanation of various phenomena. Among them is the orbital-selective Mott transition (OSMT), which is thought to occur in several materials as Ca$_{2-x}$Sr$_x$RuO$_4$ and…
Twisted bilayer transition metal dichalcogenides have emerged as important model systems for the investigation of correlated electron physics because their interaction strength, carrier concentration, band structure, and inversion symmetry…