Related papers: Self-consistent Green function approach for calcul…
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…
The one-particle Green function of a many-electron system is traditionally formulated within the self-energy picture. A different formalism was recently proposed, in which the self-energy is replaced by a dynamical exchange-correlation…
Precise predictions of atomic energy levels require the use of QED, especially in highly-charged ions, where the inner electrons have relativistic velocities. We present an overview of the two-time Green's function method; this method…
Ab initio many-body perturbation theory within the $GW$ approximation is a Green's function formalism widely used in the calculation of quasiparticle excitation energies of solids. In what has become an increasingly standard approach,…
A self-consistent method for calculating electron transport through a molecular device is proposed. It is based on density functional theory electronic structure calculations under periodic boundary conditions and implemented in the…
Hybrid functionals' non-local exchange-correlation potential contains a derivative discontinuity that improves on standard semi-local density functional theory (DFT) band gaps. Moreover, by careful parameterization, hybrid functionals can…
We present an {\it ab initio} many-body GW calculation of the self-energy, the quasiparticle band plot and the spectral functions in free-standing undoped graphene. With respect to other approaches, we numerically take into account the full…
DFT calculations yield useful ground-state energies and densities, while Green's function techniques (such as $GW$) are mostly used to produce spectral functions. From the Galitskii-Migdal formula, we extract the exchange-correlation of DFT…
We report an exhaustive study of the performance of different variants of Green function methods for the spherium model in which two electrons are confined to the surface of a sphere and interact via a genuine long-range Coulomb operator.…
We present an overview of electronic device modeling using non-equilibrium Green function techniques. The basic approach developed in the early 1970s has become increasingly popular during the last 10 years. The rise in popularity was…
Employing a local formula for the electron-electron interaction energy, we derive a self-consistent approximation for the total energy of a general $N$-electron system. Our scheme works as a local variant of the Thomas-Fermi approximation…
Despite its centrality in the mathematical structure of perturbative many-body theory, the total Green's function for the many-body time-dependent Schrodinger equation has been ignored for decades, superseded by single-particle Green's…
Photoelectron spectra of early $3d-$transition metal dioxide anions, ScO$_{2}^-$, TiO$_{2}^-$, VO$_{2}^-$, CrO$_{2}^-$, MnO$_{2}^-$, are calculated using semilocal and hybrid density functional theory (DFT) and many-body perturbation theory…
Electronic excitations and optical spectra of $CdF_{2}$ are calculated up to ultraviolet employing state-of-the-art techniques based on density functional theory and many-body perturbation theory. The GW scheme proposed by Hedin has been…
We present an ab initio approach to electronic transport in nanoscale systems which includes electronic correlations through the GW approximation. With respect to Landauer approaches based on density-functional theory (DFT), we introduce a…
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…
Cyclometalled Ir(III) compounds are the preferred choice as organic emitters in Organic Light Emitting Diodes. In practice, the presence of the transition metals surrounded by carefully designed ligands allows the fine tuning of the…
Electron transport properties in nanostructures can be modeled, for example, by using the semiclassical Wigner formalism or the quantum mechanical Green's functions formalism. We compare the performance and the results of these methods in…
Koopmans-compliant functionals emerge naturally from extending the constraint of piecewise linearity of the total energy as a function of the number of electrons to each fractional orbital occupation. When applied to approximate…
Within the non-equilibrium Green's function technique on the real time contour, the Phi-functional method of Baym is reviewed and generalized to arbitrary non-equilibrium many-particle systems. The scheme may be closed at any desired order…