相关论文: Dynamical Mean-Field Theory for Molecular Electron…

We show that when a molecular junction is under an external bias, its properties can not be uniquely determined by the total electron density in the same manner as the density functional theory (DFT) for ground state (GS) properties. In…

In this paper I give a detailed account of an ab initio methodology for describing strong electronic correlations in nanoscale devices hosting transition metal atoms with open $d$- or $f$-shells. The method combines Kohn-Sham Density…

We use a recently developed formalism (combining an adiabatic expansion and dynamical mean-field theory) to obtain expressions for isotope effects on electronic properties in correlated systems. As an example we calculate the isotope effect…

The temperature dependence of the transport properties of the metallic phase of a frustrated Hubbard model on the hypercubic lattice at half-filling are calculated. Dynamical mean-field theory, which maps the Hubbard model onto a single…

We investigate charge transport in pentacene-graphene nanojunctions employing density functional theory (DFT) electronic structure calculations and the Landauer transport formalism. The results show that the unique electronic properties of…

Dynamical mean-field theory (DMFT) is a non-perturbative technique for the investigation of correlated electron systems. Its combination with the local density approximation (LDA) has recently led to a material-specific computational scheme…

The electronic energy structures and magnetic properties of layered superconductors $R$Ni$_2$B$_2$C, $R$Fe$_4$Al$_8$ and FeSe are systematically studied, by using the density functional theory (DFT). The calculations allowed us to reveal a…

Electronic correlations beyond static mean-field theories are of fundamental importance in describing the properties of complex materials - such as transition-metal oxides - where the low-energy physics is driven by localized d or f…

The qualitative reliability of the dynamical mean field theory (DMFT) is investigated for systems in which either the actual carrier density or the effective carrier density is low, by comparing the exact perturbative and dynamical mean…

We present the results of numerical studies of superconductivity and antiferromagnetism in a strongly correlated electron system. To do this we construct a Hubbard model on a lattice of self-consistently embedded multi-site clusters by…

We show, using a tight-binding model and time-dependent density-functional theory, that a quasi-steady state current can be established dynamically in a finite nanoscale junction without any inelastic effects. This is simply due to the…

The paper is devoted to the applications of the theory of dynamical systems to the theory of transport phenomena in metals in the presence of strong magnetic fields. More precisely, we consider the connection between the geometry of the…

The recent discovery of ambient-pressure superconductivity in thin-film bilayer nickelates opens new possibilities for investigating electronic structures in this new class of high-transition temperature $T_C$ superconductors. Here, we…

We review some aspects of the realistic implementation of the dynamical mean-field method. We extend the techniques introduced in Ref.[A. Georges, G. Kotliar, W. Krauth, and M.J. Rozenberg, Rev. Mod. Phys. 68, 13 (1996)] to include the…

A proper theoretical description of electronic structure of the 3d orbitals in the metal centers of functional metalorganics is a challenging problem. In this letter, we apply density functional theory and an exact diagonalization method in…

We propose a dynamical mean field approach for calculating the electronic structure of strongly correlated materials from first principles. The scheme combines the GW method with dynamical mean field theory, which enables one to treat…

Using time-dependent current-density functional theory, we derive analytically the dynamical exchange-correlation correction to the DC conductance of nanoscale junctions. The correction pertains to the conductance calculated in the…

Fermi liquid theory has been a foundation in understanding the electronic properties of materials. For weakly interacting two-dimensional (2D) electron or hole systems, electron-electron interactions are known to introduce quantum…

We develop a detailed analysis of electron transport in normal diffusive conductors in the presence of proximity induced superconducting correlation. We calculated the linear conductance of the system and the profile of the electric field.…

Motivated by recent photoemission measurements on the La$_{0.8}$Sr$_{0.2}$NiO$_2$, we carry out a systematic study of the infinite-layer nickelate using both dynamical mean-field theory and density matrix embedding theory. The renormalized…