Related papers: Dynamical mean-field approach to materials with st…
An overarching question in strongly correlated electron systems is how the landscape of quantum phases emerges from electron correlations. The method of extended dynamical mean field theory (EDMFT) has been developed for clean lattice…
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…
We present a computational study of 2$p$ core-level X-ray photoemission spectra of transition metal monoxides MO (M=Ni, Co, Mn) and sesquioxides M$_2$O$_3$ (M=V, Cr, Fe) using a theoretical framework based on the local-density approximation…
Electronic correlated systems are often well described by dynamical mean field theory (DMFT). While DMFT studies have mainly focused hitherto on one-particle properties, valuable information is also enclosed into local two-particle Green's…
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…
The metal-insulator transition (MIT) in paramagnetic VO2 is studied within LDA+DMFT(IPT), which merges the local density approximation (LDA) with dynamical mean field theory (DMFT). With a fixed value of the Coulomb U=5.0eV, we show how the…
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…
Electronic correlations in the Fe-pnictide BaFe2As2 are explored within LDA+DMFT, the combination of density functional theory with dynamical mean-field theory. While the correlated band structure is substantially renormalized there is only…
The Fe$_{n}$GeTe$_{2}$ systems are newly discovered two-dimensional van-der-Waals materials, exhibiting magnetism at room temperature. The sub-systems belonging to Fe$_{n}$GeTe$_{2}$ class are special because they show site-dependent…
We present a computational scheme for ab initio total-energy calculations of materials with strongly interacting electrons using a plane-wave basis set. It combines ab initio band structure and dynamical mean-field theory and is implemented…
A novel approach to electronic correlations in magnetic crystals which takes into account a dynamical many-body effects is present. In order to to find a frequency dependence of the electron self energy, an effective quantum-impurity…
We present a study of the attractive Hubbard model based on the dynamical mean field theory (DMFT) combined with the numerical renormalization group (NRG). For this study the NRG method is extended to deal with self-consistent solutions of…
Motivated by the puzzling report of the observation of a ferromagnetic insulating state in LaMnO$_3$/SrTiO$_3$ heterostructures, we calculate the electronic and magnetic state of LaMnO$_3$, coherently matched to a SrTiO$_3$ square substrate…
We have implemented the $GW$+dynamical mean field theory (DMFT) approach in the Vienna ab initio simulation package. Employing the interaction values obtained from the locally unscreened random phase approximation (RPA), we compare…
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…
The electronic and magnetic properties of many strongly-correlated systems are controlled by a limited number of states, located near the Fermi level and well isolated from the rest of the spectrum. This opens a formal way for combining the…
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…
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 report a detail theoretical study of the electronic structure and phase stability of transition metal oxides MnO, FeO, CoO, and NiO in their paramagnetic cubic B1 structure by employing dynamical mean-field theory of correlated electrons…
We implemented the charge self-consistent combination of Density Functional Theory and Dynamical Mean Field Theory (DMFT) in two full-potential methods, the Augmented Plane Wave and the Linear Muffin-Tin Orbital methods. We categorize the…