Related papers: Structural relaxation due to electronic correlatio…
We report on results of the first realistic electronic structure calculations of the Pu-based PuCoGa5 superconductor based on the dynamical mean field theory. We find that dynamical correlations due to the local Coulomb interaction between…
A proper theoretical description of electronic structure of the 3d orbitals in the metal centers of functional metalorganics is a challenging problem. In this letter, we apply density functional theory and an exact diagonalization method in…
Using a combination of resistance fluctuation (noise) and dielectric spectroscopy we investigate the nature of relaxor-type electronic ferroelectricity in the organic conductor $\kappa$-(BETS)$_2$Mn[N(CN)$_2$]$_3$, a system representative…
The electronic structure of Fe impurity in MgO was calculated by the linear muffin-tin orbital--full-potential method within the conventional local-density approximation (LDA) and making use of the LDA+$U$ formalism. The importance of…
We introduce a computational scheme for calculating the electronic structure of random alloys that includes electronic correlations within the framework of the combined density functional and dynamical mean-field theory. By making use of…
We study the accuracy of analytical wave function based many-body methods derived by energy minimization of a Jastrow-Feenberg ansatz for electrons (`Fermi hypernetted chain / Euler Lagrange' approach). Approximations to avoid the…
With angle-resolved photoemission spectroscopy, we studied the electronic structure of TaFe$_{1.23}$Te$_3$, which is a two-leg spin ladder compound with a novel antiferromagnetic ground state. Quasi-two-dimensional Fermi surface is…
Multi-configurational electronic structure theory delivers the most versatile approximations to many-electron wavefunctions, flexible enough to deal with all sorts of transformations, ranging from electronic excitations, to open-shell…
A general formalism for the treatment of density fluctuations in Coulomb plasmas is presented and applied to the treatment of temperature relaxation in multi-component quantum plasmas when the separate components (electrons and ions) relax…
We investigate the impact of electronic correlations and quantum delocalization onto the static structure factor and static density response function of the strongly coupled electron liquid. In contrast to a classical system, the density…
Using {\it ab initio} density functional theory we explore the behavior of thin layers of metallic $d^4$ SrFeO$_3$ confined between the $d^0$ dielectric SrTiO$_3$ in a superlattice geometry. We find the presence of insulating SrTiO$_3$…
Reducing parameter spaces via exploiting symmetries has greatly accelerated and increased the quality of electronic-structure calculations. Unfortunately, many of the traditional methods fail when the global crystal symmetry is broken, even…
Multi-configurational approaches yield universal wave function parameterizations that can qualitatively well describe electronic structures along reaction pathways. For quantitative results, multi-reference perturbation theory is required…
We present a simplified computational scheme in order to calculate the effects of electron correlations on the energy bands of diamond and silicon. By adopting a quasiparticle picture we compute first the relaxation and polarization effects…
Spin related phenomena in quantum nanostructures have attracted recently much interest due to fast growing field of spintronics. In particular complex nanostructures are important as they provide a versatile system to manipulate spin and…
The electronic structure of the infinite layer compound CaCuO$_2$ has been calculated with the B3LYP hybrid density functional. The mixing of the Hartree-Fock exchange in the exchange-correlation energy separated the bands crossing Fermi…
Quantum correlations are a fundamental property of quantum many-body states. Yet they remain experimentally elusive, hindering certification of genuine quantum behavior, especially in quantum materials. Here we show that the…
Effects of electron correlation on the electronic structure and magnetic properties of the Gd(0001) surface are investigated using of the full-potential linearized augmented plane wave implementation of correlated band theory ("LDA+U"). The…
To harness the true potential of topological insulators as quantum materials for information processing, it is imperative to maximise topological surface state conduction, while simulateneously improving their quantum coherence. However,…
Coulomb interactions that occur in electronic structure calculations are correlated by allowing basis function components of the interacting densities to polarize, thereby reducing the magnitude of the interaction. Exchange integrals of…