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We give a detailed description of a recently proposed first principles approach to the electronic structure of strongly correlated materials. The method combines the GW approximation with dynamical mean field theory. It is designed to…
The infinite-$U$ single impurity Anderson model for rare earth alloys is examined with a new set of self-consistent coupled integral equations, which can be embedded in the large $N$ expansion scheme ($N$ is the local spin degeneracy). The…
The quasi 2D electron system (q2DES) that forms at the interface between LaAlO3 and SrTiO3 has attracted much attention from the oxide electronics community. One of its hallmark features is the existence of a critical LaAlO3 thickness of 4…
In this work, we perform first principles DFT calculations to investigate the interplay between magnetic and structural properties in Ni2MnGa. We demonstrate that the relative stability of austenite (cubic) and non-modulated martensite…
Correlated electron physics is intrinsically a multiscale problem, since high-energy electronic states screen the interactions between the correlated electrons close to the Fermi level, thereby reducing the magnitude of the interaction…
The electronic structure, magnetic moment, and volume collapse of MnO under pressure are obtained from four different correlated band theory methods; local density approximation + Hubbard U (LDA+U), pseudopotential self-interaction…
We study a Kondo state that is strongly influenced by its proximity to an w^-1/2 singularity in the metallic host density of states. This singularity occurs at the bottom of the band of a 1D chain, for example. We first analyze the…
The Anderson model for a magnetic impurity in a one-dimensional quasicrystal is studied using the numerical renormalization group (NRG). The main focus is elucidating the physics at the critical point of the Aubry-Andre (AA) Hamiltonian,…
Nanostructures with open shell transition metal or molecular constituents host often strong electronic correlations and are highly sensitive to atomistic material details. This tutorial review discusses method developments and applications…
Dynamical Mean-Field Theory (DMFT) has established itself as a reliable and well-controlled approximation to study correlation effects in bulk solids and also two-dimensional systems. In combination with standard density-functional theory…
The electronic structure and magnetic properties of the strongly correlated material La$_2$O$_3$Fe$_2$Se$_2$ are studied by using both the density function theory plus $U$ (DFT+$U$) method and the DFT plus Gutzwiller (DFT+G) variational…
Atomically precise superlattices involving transition metal oxides provide a unique opportunity to engineer correlated electron physics using strain (modulated by choice of substate) and quantum confinement (controlled by layer thickness).…
The layered transition metal dichalcogenide vanadium disulfide (VS$_2$), which nominally has one electron in the $3d$ shell, is potent for strong correlation physics and is possibly another realization of an effective one-band model beyond…
Random electron systems show rich phases such as Anderson insulator, diffusive metal, quantum and anomalous quantum Hall insulator, Weyl semimetal, as well as strong/weak topological insulators. Eigenfunctions of each matter phase have…
Recent high resolution Compton scattering experiments clearly reveal that there are fundamental limitations to the conventional local density approximation (LDA) based description of the ground state electron momentum density (EMD) in…
We simulate the nonequilibrium dynamics of two generic many-body quantum impurity models by employing the recently developed iterative influence-functional path integral method [Phys. Rev. B {\bf 82}, 205323 (2010)]. This general approach…
Electron scattering off an Anderson impurity immersed in the bulk of a 3D topological insulator is studied in the strong coupling regime, where the temperature $T$ is lower than the Kondo temperature $T_K$. The system displays either a…
Complexity in materials often arises from competing interactions at the atomic length scale. One such example are the strongly correlated heavy-fermion materials where the competition between Kondo screening and antiferromagnetic ordering…
We study the three-body Fermi liquid effects in the SU($N$) Anderson impurity model in the strong interaction limit where the occupation number $N_d^{}$ of the impurity levels varies over the range of $0<N_d^{}<1$. The three-body…
We present a first-principles investigation of the structural, electronic, and magnetic properties of pyrolusite ($\beta$-MnO$_2$) using conventional and extended Hubbard-corrected density-functional theory (DFT+$U$ and DFT+$U$+$V$). The…