Related papers: Energy Density Bands Engineering
The electronic energy band spectra of the alkali metal chalcogenides M$_2$A (M: Li, Na, K, Rb; A: O, S, Se, Te) have been evaluated within the projector augmented waves (PAW) approach by means of the ABINIT code. The Kohn-Sham…
In the context of massless quantum electrodynamics (QED) with a linear covariant gauge fixing, the connection between the counterterm and the Hopf-algebraic approach to renormalization is examined. The coproduct formula of Green's functions…
Ensemble Density Functional Theory (EDFT) is a promising extension to Density Functional Theory (DFT) for calculating excited states. While Kohn-Sham eigenvalue differences underestimate gaps, EDFT has been shown to provide more accurate…
The exact form of quantum propagator of a quantum oscillator interacting with a bosonic bath consisting of $N$ distinguished quantum oscillators with different frequencies is obtained in the Heisenberg picture. Reduced density matrix for…
We give details on how to calculate spectral functions and Green's functions for finite systems using the Chebyshev polynomial expansion method. We apply the method to a finite Anderson impurity system, and furthermore give details on how…
Despite considerable work on the energy-level and wavefunction statistics of disordered quantum systems, numerical studies of those statistics relevant for electron-electron interactions in mesoscopic systems have been lacking. We plug this…
Wavefunction structure is analyzed for dense interacting many-boson systems using Hamiltonian $H$, which is a sum of one-body $h(1)$ and an embedded GOE of $k$-body interaction $V(k)$ with strength $\lambda$. In the first analysis, a…
The zeros of complex Gaussian random polynomials, with coefficients such that the density in the underlying complex space is uniform, are known to have the same statistical properties as the zeros of the coherent state representation of…
The exact reduced density-matrix functional is derived from the Luttinger-Ward functional of the single-particle Green's function. Thereby, a formal link is provided between diagrammatic many-body approaches using Green's functions on the…
Dynamical potentials appear in many advanced electronic-structure methods, including self-energies from many-body perturbation theory, dynamical mean-field theory, electronic-transport formulations, and many embedding approaches. Here, we…
We investigate spectral properties of quantum graphs in the form of a periodic chain of rings with a connecting link between each adjacent pair, assuming that wave functions at the vertices are matched through conditions manifestly…
We obtain the exact energy spectrum of nonuniform mass particles for a collection of Hamiltonians in a three-dimensional approach to a quantum dot. By considering a set of generalized Schr\"odinger equations with different orderings between…
We study the orthogonal polynomials associated with the equilibrium measure, in logarithmic potential theory, living on the attractor of an Iterated Function System. We construct sequences of discrete measures, that converge weakly to the…
Accurate treatment of the electronic correlation in inhomogeneous electronic systems, combined with the ability to capture the correlation energy of the homogeneous electron gas, allows to reach high predictive power in the application of…
A prototypical model of a one-dimensional metallic monatomic solid containing noninteracting electrons is studied, where the argument of the cosine potential energy periodic with the lattice contains the first reciprocal lattice vector G1 =…
We have performed {\it ab initio} calculations for a series of energetic solids to explore their structural and electronic properties. To evaluate the ground state volume of these molecular solids, different dispersion correction methods…
The energy dependent Green's function for an interface Hamiltonian which interpolates between two and three dimensions can be calculated explicitly. This yields an expression for the density of states on the interface which interpolates…
Standard fractional models on manifolds often conflate geometric anisotropy with medium heterogeneity. In this Letter, we overcome this rigidity by deriving the fundamental solution for a weighted space-time fractional ultrahyperbolic…
The algorithm to calculate the generating function for the number of ``skeleton'' diagrams for the irreducible self-energy and vertex parts is derived for the problems with Gaussian random fields. We find an exact recurrence relation…
In this work, we demonstrate an alternative method of deriving an isotropic energy band model using a one-dimensional definition of the effective mass and experimentally observed dependence of mass on energy. We extend the effective mass…