Related papers: The Electronic Correlation Strength of Pu
Our electronic structure theory for crystalline solids is commonly built on the periodic potential assumption $V(\mathbf r)=V(\mathbf r+\mathbf R)$ for every lattice translation $\mathbf R$, enabling Bloch eigenstates, crystal momentum as a…
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…
We formulate the calculation of the ground-state wavefunction and energy of a system of strongly correlated electrons in terms of scattering matrices. A hierarchy of approximations is introduced which results in an incremental expansion of…
The electronic structure of fluorite crystals are studied by means of density functional theory within the local density approximation for the exchange correlation energy. The ground-state electronic properties, which have been calculated…
The full three dimensional dispersion of the pi-bands, Fermi velocities and effective masses are measured with angle resolved photoemission spectroscopy and compared to first-principles calculations. The band structure by density-functional…
An insight into bispinor analysis makes it possible to describe the electron in selfaction as a fundamental steady state. The electromagnetic theory, and the Dirac equation for the study of an electron in presence of external potentials,…
Quantum corrections to the conductivity allow experimental assessment of electronic coherence in metals. We consider whether independent measurements of different corrections are quantitatively consistent, particularly in systems with…
Plutonium is a critically important material as the behavior of its 5f-electrons stands midway between the metallic-like itinerant character of the light actinides and localized atomic-core-like character of the heavy actinides. The…
In this perspective, the various measures of electron correlation used in wavefunction theory, density functional theory and quantum information theory are briefly reviewed. We then focus on a more traditional metric based on dominant…
It can be argued that electron correlation, as a concept, deserves the same prominence in general chemistry as molecular orbital theory. We show how it acts as Nature's "chemical glue" at both the molecular and supramolecular levels.…
Electron-electron interactions are at the origin of many exotic electronic properties of materials which have emerged from recent experimental observations. The main important phenomena discovered are related with electronic magnetic…
In this chapter the strength of electronic correlations in the normal phase of Fe-superconductors is discussed. It will be shown that the agreement between a wealth of experiments and DFT+DMFT or similar approaches supports a scenario in…
We consider an electron-phonon system in two and three dimensions on square, hexagonal and cubic lattices. The model is a modification of the standard Holstein model where the optical branch is appropriately curved in order to have a…
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…
The correlation function in quantum systems plays a vital role in decoding their properties and gaining insights into physical phenomena. Its interpretation corresponds to the propagation of particle excitations between space-time, similar…
The choice that a solid system "makes" when adopting a crystal structure (stable or metastable) is ultimately governed by the interactions between electrons forming chemical bonds. By analyzing 6 prototypical binary transition-metal…
Theoretical descriptions of the spectrum of electronic excitations in real metals have not yet reached a fully predictive, "first-principles" stage. In this paper we begin by presenting brief highlights of recent progress made in the…
Dynamical mean-field theory computations of the electron self energy of the Hubbard-Holstein model as a function of electron-phonon and electron-electron interactions are analyzed to gain insight into the dependence of electron-phonon…
The electronic shell structure in small metallic nanoclusters leads to high level degeneracy, which is strongly beneficial for the appearance of pair correlation. This results in a high value of Tc as well as in the appearance of a…
The simplicity of a question such as wondering if correlations characterize or not a certain system collides with the experimental difficulty of accessing such information. Here we present a low demanding experimental approach which refers…