Related papers: All-electron BSE@GW method with Numeric Atom-Cente…
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…
With the aim of identifying universal trends, we compare fully self-consistent electronic spectra and total energies obtained from the GW approximation with those from an extended GWGamma scheme that includes a nontrivial vertex function…
Several widely used methods for the calculation of band structures and photo emission spectra, such as the GW approximation, rely on Many-Body Perturbation Theory. They can be obtained by iterating a set of functional differential equations…
The Bethe-Salpeter equation (BSE) based on GW quasiparticle levels is a successful approach for calculating the optical gaps and spectra of solids and also for predicting the neutral excitations of small molecules. We here present an…
We present for static density functional theory and time-dependent density functional theory calculations an all-electron method which employs high-order hierarchical finite element bases. Our mesh generation scheme, in which structured…
On the basis of the tight-binding formalism and Green function technique we obtain all the Green functions matrix elements for a biased chain with a linear variation of the electron on-site energy. Their dependence on the system parameters…
After the discovery of GMR by Fert and Gr\"unberg, electronics had a breakthrough with the birth of a new branch called spintronics. This discipline, while still young, exploits the spin of electrons. Most quantum devices exploiting this…
We consider the cumulant expansion of the PAM employing the hybridization as perturbation (Phys. Rev. B 50, 17933 (1994)), and we obtain formally exact one-electron Green's functions (GF). These GF contain effective cumulants that are as…
We present an ongoing development of an existing code for calculating ground-state, steady-state, and transient properties of many-particle systems. The development involves the addition of the full four-index two electron integrals, which…
GW approximation is one of the most popular parameter-free many-body methods that goes beyond the limitations of the standard density functional theory (DFT) to determine the excitation spectra for moderately correlated materials and in…
We present an efficient implemention of a non-equilibrium Green function (NEGF) method for self-consistent calculations of electron transport and forces in nanostructured materials. The electronic structure is described at the level of…
A new perturbational approach to spectral and thermal properties of strongly correlated electron systems is presented: The Anderson model is reexamined for $U\to\infty$\,, and it is shown that an expansion of Green's functions with respect…
We introduce a method for solving a self consistent electronic calculation within localized atomic orbitals, that allows us to converge to the complete basis set (CBS) limit in a stable, controlled, and systematic way. We compare our…
We study within the many-body Green's function GW and Bethe-Salpeter formalisms the excitation energies of a paradigmatic model dipeptide, focusing on the four lowest-lying local and charge-transfer excitations. Our GW calculations are…
This paper aims at introducing the formal foundations of the application of reduced density-matrix theory and Green's function theory to the analysis of molecular electronic transitions. For this sake, their mechanics, applied to specific…
We present a detailed discussion of self-energy embedding theory (SEET) which is a quantum embedding scheme allowing us to describe a chosen subsystem very accurately while keeping the description of the environment at a lower cost. We…
Electronic transport properties through some model quantum systems are re-visited. A simple tight-binding framework is given to describe the systems where all numerical calculations are made using the Green's function formalism. First, we…
In this article, we present the general form of the full electromagnetic Green function which is suitable for the application in bulk materials physics. In particular, we show how the seven adjustable parameter functions of the free Green…
A general formula for the orbital magnetic moment of interacting electrons in solids is derived using the many-electron Green function method. The formula factorizes into two parts, a part that contains the information about the…
A Green's function approach to the inclusive quasielastic ($e,e'$) scattering is presented. The components of the nuclear response are written in terms of the single-particle optical model Green's function. The explicit calculation of the…