相关论文: Covalency in transition metal oxides within all-el…

The combination of density functional theory and single-site dynamical mean-field theory, using both Hartree and full continuous-time quantum Monte Carlo impurity solvers, is used to study the metal-insulator phase diagram of perovskite…

We present the first dynamical implementation of the combined GW and dynamical mean field scheme ("GW+DMFT") for first principles calculations of the electronic properties of correlated materials. The application to the ternary transition…

A combination of density functional and dynamical mean-field theory is applied to the perovskites SrVO$_3$, LaTiO$_3$ and LaVO$_3$. We show that DFT+DMFT in conjunction with the standard fully localized-limit (FLL) double-counting predicts…

The use of effective local Coulomb interactions that are dynamical, that is, frequency-dependent, is an efficient tool to describe the effect of long-range Coulomb interactions and screening thereof in solids. The dynamical character of the…

Transition metal oxide heterostructures often, but by far not always, exhibit strong electronic correlations. State-of-the-art calculations account for these by dynamical mean field theory (DMFT). We discuss the physical situations in which…

Late transition-metal oxides with small charge-transfer energy $\Delta$ raise issues for state-of-the-art correlated electronic structure schemes such as the combination of density functional theory (DFT) with dynamical mean-field theory…

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…

We present the first application of a recently proposed electronic-structure scheme to transition metal oxides: screened exchange dynamical mean-field theory includes non-local exchange beyond the local density approximation and dynamical…

Using the Hubbard Hamiltonian for transition metal-3d and oxygen-2p states with perovskite geometry, we present a dynamical mean field theory which becomes exactin the limit of large coordination numbers or equivalently large spatial…

While methods based on density-functional perturbation theory have dramatically improved our understanding of electron-phonon contributions to transport in materials, methods for accurately capturing electron-electron scattering relevant to…

Combining first-principles calculations with a technique for many-body problems, we investigate properties of the transition metal oxide ${\rm Sr_{2}VO_{4}}$ from the microscopic point of view. By using the local density approximation…

Strongly correlated transition-metal perovskite oxides pose a fundamental challenge for electronic-structure theory and for large-scale, data-driven materials discovery. While DFT+DMFT provides a quantitatively accurate description of such…

We review recent results on the properties of materials with correlated electrons obtained within the LDA+DMFT approach, a combination of a conventional band structure approach based on the local density approximation (LDA) and the…

Recently a local mean field theory for both eqilibrium and transport properties of the Coulomb glass was proposed [A. Amir et al., Phys. Rev. B 77, 165207 (2008); 80, 245214 (2009)]. We compare the predictions of this theory to the results…

We present a comprehensive dynamical mean field study of the triangular lattice moir\'e Hubbard model, which is believed to represent the physics of moir\'e bilayer transition metal dichalcogenides. In these materials, important aspects of…

Elemental rare-earth metals provide a playground for studying novel electron correlation effects and complex magnetism. However, ab initio simulations of these systems remain challenging. Here, we employ fully charge self-consistent density…

In this Review article, a brief description of the stochastic mean-field theory (SMF) for describing reaction dynamics in low-energy heavy-ion collisions at bombarding energies in the vicinity of the Coulomb barrier is presented. In these…

The influence of correlation effects on the orbital moments for transition metals and their alloys is studied by first-principle relativistic Density Functional Theory in combination with the Dynamical Mean-Field Theory. In contrast to the…

The consequences of dynamical screening of Coulomb interaction among correlated electrons in realistic materials have not been widely considered before. In this letter we try to incorporate a frequency dependent Coulomb interaction into the…

Dynamical mean field theory calculations are used to show that for late transition-metal-oxides a critical variable for the Mott/charge-transfer transition is the number of d-electrons, which is determined by charge transfer from oxygen…