Related papers: Combining the Hybrid Functional Method with Dynami…
We generalize the dynamical-mean field (DMFT) approximation by including into the DMFT equations some length scale via a momentum dependent ``external'' self-energy S(k). This external self-energy describes non-local dynamical correlations…
We investigate a multi-orbital extension of the periodic Anderson model with particular emphasis on electron correlations including orbital fluctuations. By means of a linearized version of the dynamical mean-field theory, we compute the…
We investigate the strong correlation effect in the spinless electron-hole two-band Hubbard model using the dynamical mean-field theory. At half filling, both the renormalization factor $Z$ and the number of conduction electrons (valence…
An interacting lattice model describing the subspace spanned by a set of strongly-correlated bands is rigorously coupled to density functional theory to enable ab initio calculations of geometric and topological material properties. The…
We investigate a quarter-filled two-band Hubbard model involving a crystal-field splitting, which lifts the orbital degeneracy as well as an inter-orbital hopping (inter-band hybridization). Both terms are relevant to the realistic…
Accurate determination of electronic properties of correlated oxides remains a significant challenge for computational theory. Traditional Hubbard-corrected density functional theory (DFT+U) frequently encounters limitations in precisely…
We present a computational approach for electronically correlated metallic surfaces and interfaces, which combines Density Functional and Dynamical Mean Field Theory using a multi-orbital perturbative solver for the many-body problem. Our…
Strong electron-electron interactions are known to significantly modify the electron-phonon coupling relative to the predictions of density functional theory, but this effect is challenging to calculate with realistic theories of strongly…
Double hybrid density functional theory arguably sits on the seamline between wavefunction methods and DFT: it represents a special case of Rung 5 on the "Jacobs Ladder" of John P. Perdew. For large and chemically diverse benchmarks such as…
This thesis investigates the magnetic, spectral, and transport properties of strongly correlated electronic systems, with a primary focus on the Hubbard model and its extensions relevant for real materials. Within the dynamical mean-field…
To explore correlated electrons in the presence of local and non-local disorder, the Blackman-Esterling-Berk method for averaging over off-diagonal disorder is implemented into dynamical mean-field theory using tensor notation. The impurity…
We have investigated electronic energy band structures and partial density of states of intermetallic compounds $\textit{viz.}$ CrSi, MnSi, FeSi and CoSi, by using density functional theory (DFT). CrSi \& MnSi, FeSi and CoSi have metallic,…
In the density-functional studies of materials with localized electronic states, the local/semilocal exchange-correlation functionals are often either combined with a Hubbard parameter $U$ as in the LDA+$U$ method or mixed with a fraction…
Delafossites represent natural heterostructures which can host rather different electronic characteristics in their constituting layers. The design of novel heterostructure architectures highlighting the competition between such varying…
We present the band structure of CeIr$_3$ superconductor calculated within the dynamical mean field theory (DMFT). Standard GGA and GGA+U methods fail to reproduce the experimental electronic specific heat coefficient $\gamma_{\rm expt.}$…
The search for materials with novel and unusual electronic properties is at the heart of condensed matter physics as well as the basis to develop conceptual new technologies. In this context, the correlated honeycomb transition metal oxides…
Moir\'e transition metal dichalcogenide (TMD) materials provide an ideal playground for studying the combined interplay of strong interactions and band-topology over a range of electronic fillings. Here we investigate the panoply of…
Semiconductor surfaces with narrow surface bands provide unique playgrounds to search for Mott-insulating state. Recently, a combined experimental and theoretical study [Phys. Rev. Lett. 114, 247602 (2015)] of the two-dimensional (2D) Sn…
Here we present the first large scale investigation of electronic properties and correlated magnetism in Ce-based compounds accompanied by a systematic study of the electronic structure and 4f-hybridization function of a large body of Ce…
We propose a self-consistent method for electronic structure calculations of correlated systems, which combines the local spin-density approximation (LSDA) and the dynamical mean field theory (DMFT). The LSDA part is based on the exact…