Related papers: Dynamical local connector approximation for electr…
The Airy gas model of the edge electron gas is used to construct an exchange-energy functional which is an alternative to those obtained in the local density and generalized gradient approximations. Test calculations for rare gas atoms,…
An alternative multipole expansion of the correlation term is derived. Modified spherical Bessel type functions which simplify as a summation of multiple orders of basic trigonometric functions are generated from this new method. We use…
We present an accurate local density-functional for electronic-structure calculations within the density functional theory (DFT). The functional is derived by analyzing the structure of the standard perturbative expansion of the correlation…
We use multiband real space Green's functions computed using open-boundary conditions for clean GaN to exactly solve the potential-scattering Dyson equation to obtain the electronic structure of single nitrogen and gallium vacancies. From…
One of the most powerful strategies to address properties of real many-body systems is to incorporate data obtained for models, for example, to use data of the homogeneous electron gas in order to build the Local Density Approximation for…
An exchange-correlation energy functional beyond the local density approximation, based on the exchange-correlation kernel of the homogeneous electron gas and originally introduced by Kohn and Sham, is considered for electronic structure…
We calculate the thermal Euclidean correlators and the spectral functions of the energy-momentum tensor for pure gauge theories, including at non-zero spatial momentum, at leading order in perturbation theory. Our goal is to improve the…
The Extended Koopman's Theorem (EKT) provides a straightforward way to compute charged excitations from any level of theory. In this work we make the link with the many-body effective energy theory (MEET) that we derived to calculate the…
The effective electron-electron interaction in the electron gas depends on both the density and spin local field factors. Variational Diagrammatic Quantum Monte Carlo calculations of the spin local field factor are reported and used to…
In the context of the density functional theory we consider the single particle excitation spectra of electron systems. As a result, we have related the single particle excitations with the eigenvalues of the corresponding Kohn-Sham…
We study the spectral function of the homogeneous electron gas using many-body perturbation theory and the cumulant expansion. We compute the angle-resolved spectral function based on the GW approximation and the `GW plus cumulant'…
X-ray absorption spectra calculated within an effective one-electron approach have to be broadened to account for the finite lifetime of the core hole. For Green's function based methods this can be achieved either by adding a small…
We present an approach to solid-state electronic-structure calculations based on the finite-element method. In this method, the basis functions are strictly local, piecewise polynomials. Because the basis is composed of polynomials, the…
The spectral representation is an effecient tool to explore electrical properties of material mixtures. It separates the contributions of geometrical topology and intrinsic properties of the constituents in the system. The aim of this paper…
We present a calculation of the spectral properties of a single charge doped at a Cu($3d$) site of the Cu-F plane in KCuF$_{3}$. The problem is treated by generating the equations of motion for the Green's function by means of subsequent…
Non-relativistic potential models are considered of the pure power V(r) = sgn(q) r^q and logarithmic V(r) = ln(r) types. Envelope representations and kinetic potentials are employed to show that these potentials are actually in a single…
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…
The cumulant expansion is a powerful approach for including correlation effects in electronic structure calculations beyond the GW approximation. However, current implementations are incomplete since they ignore terms that lead to partial…
From a simplified version of the mathematical structure of the strong coupling limit of the exact exchange-correlation functional, we construct an approximation for the electronic repulsion energy at physical coupling strength, which is…
We derive exact equations for a broken scale invariance of the homogeneous electron gas HEG, and show that they lead to a closed non-linear integral equation for the density- density correlation function when evaluated to leading order in…