Related papers: Dynamical Mean Field Theory, Model Hamiltonians an…
We review two analytical approaches in Dynamical Mean-Field Theory (DMFT) based on a perturbation theory expansion over the electron hopping to and from the self consistent environment. In the first approach the effective single impurity…
In recent years, a method for computing spin dynamics at infinite temperature (spinDMFT) was developed. It utilizes the ideas of dynamical mean-field theory for fermions: single-site approximation and a self-consistency condition to…
Dynamical correlations and non-local contributions beyond static mean-field theories are of fundamental importance for describing the electronic structure of correlated metals. Their effects are usually described with many-body approaches…
We review a recent proposal of a first principles approach to the electronic structure of materials with strong electronic correlations. The scheme combines the GW method with dynamical mean field theory, which enables one to treat strong…
The dynamical mean-field method is used to formulate a computationally tractable theory of electron-phonon interactions in systems with arbitrary local electron-electron interactions in the physically relevant adiabatic limit of phonon…
Since the first investigation of the Hubbard model in the limit of infinite dimensions by Metzner and Vollhardt, dynamical mean-field theory (DMFT) has become a very powerful tool for the investigation of lattice models of correlated…
Large scale Density Functional Theory (DFT) based electronic structure calculations are highly time consuming and scale poorly with system size. While semi-empirical approximations to DFT result in a reduction in computational time versus…
Nonlocal correlations play an essential role in correlated electron systems, especially in the vicinity of phase transitions and crossovers, where two-particle correlation functions display a distinct momentum dependence. In nonequilibrium…
The electronic structure of Samarium (Sm) was calculated using the density functional theory combined with the single-site dynamical mean-field theory. In this work, we investigated the electronic properties of {\alpha}, \b{eta} and…
We present a comparative electronic structure study using DFT and various beyond-DFT (DFT+$U$, $G_0W_0$, DFT+DMFT) methods for ferromagnetic Iron (Fe) to find better approach for describing the spectral properties of correlated magnetic…
ComDMFT is a massively parallel computational package to study the electronic structure of correlated-electron systems (CES). Our approach is a parameter-free method based on ab initio linearized quasiparticle self-consistent GW (LQSGW) and…
A self-consistent calculation scheme for correlated electron systems is created based on the density-functional theory (DFT). Our scheme is a multi-reference DFT (MR-DFT) calculation in which the electron charge density is reproduced by an…
We develop, clarify and test various aspects of cluster methods dynamical mean field methods using a soluble toy model as a benchmark. We find that the Cellular Dynamical Mean Field Theory (C-DMFT) converges very rapidly and compare its…
The accurate theoretical description of materials with strongly correlated electrons is a formidable challenge in condensed matter physics and computational chemistry. Dynamical Mean Field Theory (DMFT) is a successful approach that…
ComDMFT is a parallel computational package designed to study the electronic structure of correlated quantum materials from first principles. Our approach is based on the combination of first-principles methods and dynamical mean field…
We present the combination of Density Functional Theory (DFT) and Dynamical Mean Field Theory (DMFT) for computing the electron transmission through two-terminals nanoscale devices. The method is then applied to metallic junctions…
We develop a self-consistent first-principles framework for determining the screened Coulomb interaction strength (U) based on constrained dynamical mean-field theory (cDMFT). Unlike conventional approaches, this method incorporates…
We present an embedding approach based on localized basis functions which permits an efficient application of the dynamical mean field theory (DMFT) to inhomogeneous correlated materials, such as semi-infinite surfaces and heterostructures.…
The study of nonequilibrium phenomena in correlated lattice systems has developed into an active and exciting branch of condensed matter physics. This research field provides rich new insights that could not be obtained from the study of…
We shed light on the interplay between structure and many-body effects relevant for itinerant ferromagnetism in LaAlO$_3$/SrTiO$_3$ heterostructures. The realistic correlated electronic structure is studied by means of the (spin-polarized)…