Related papers: Fully dynamic G3W2 self-energy for finite systems:…
Electron correlation in finite and extended systems is often described in an effective single-particle framework within the $GW$ approximation. Here, we use the statically screened second-order exchange contribution to the self-energy…
We present and benchmark a self-energy approach for quasiparticle energy calculations that goes beyond Hedin's $GW$ approximation by adding the full second-order self-energy (FSOS-$W$) contribution. The FSOS-$W$ diagram involves two…
Hedin's $GW$ approximation to the electronic self-energy has been impressively successful to calculate quasiparticle energies, such as ionization potentials, electron affinities, or electronic band structures. The success of this fairly…
The formulation of vertex corrections beyond the $GW$ approximation within the framework of perturbation theory is a subtle and challenging task, which accounts for the wide variety of schemes proposed over the years. Exact self-energies…
The $GW$ approximation has recently gained increasing attention as a viable method for the computation of deep core-level binding energies as measured by X-ray photoelectron spectroscopy (XPS). We present a comprehensive benchmark study of…
We report an all-electron, atomic orbital (AO) based, two-component (2C) implementation of the $GW$ approximation (GWA) for closed-shell molecules. Our algorithm is based on the space-time formulation of the GWA and uses analytical…
Hedin's scheme is solved with the inclusion of the vertex function ($GW\Gamma$) for a set of small molecules. The computational scheme allows for the consistent inclusion of the vertex both at the polarizability level and in the…
We present a detailed account of the GW space-time method. The method increases the size of systems whose electronic structure can be studied with a computational implementation of Hedin's GW approximation. At the heart of the method is a…
Two self-consistent schemes involving Hedin's $GW$ approximation are studied for a set of sixteen different atoms and small molecules. We compare results from the fully self-consistent $GW$ approximation (SC$GW$) and the quasi-particle…
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,…
Based on an exact functional form derived for the three-point vertex function $\Gamma$, we propose a self-consistent calculation scheme for the electron self-energy with $\Gamma$ always satisfying the Ward identity. This scheme is basically…
We provide an in-depth examination of the $GW$ approximation of Green's function many-body perturbation theory by detailing both its theoretical and practical aspects in the realm of quantum chemistry. First, the quasiparticle context is…
Recently it was shown that the calculation of quasiparticle energies using the $G_0W_0$ approximation can be performed without computing explicitly any virtual electronic states, by expanding the Green function and screened Coulomb…
We apply the quasiparticle self-consistent GW method (QSGW) to slab models of ionic materials, LiF, KF, NaCl, MgO, and CaO, under electric field. Then we obtain the optical dielectric constants E(Slab) from the differences of the slopes of…
We describe an implementation of Hedin's GW approximation for molecules and clusters, the complexity of which scales as O(N^3) with the number of atoms. Our method is guided by two strategies: i) to respect the locality of the underlying…
The GW approximation for the electronic self-energy is an important tool for the quantitative prediction of excited states in solids, but its mathematical exploration is hampered by the fact that it must, in general, be evaluated…
Excited-state calculations, notably for quasiparticle band structures, are nowadays routinely performed within the GW approximation for the electronic self-energy. Nevertheless, certain numerical approximations and simplifications are still…
We present an extension of the quasiparticle self-consistent $GW$ approximation (QS$GW$) [Phys. Rev. B, 76 165106 (2007)] to include vertex corrections in the screened Coulomb interaction $W$. This is achieved by solving the Bethe-Salpeter…
We present a general procedure for obtaining progressively more accurate functional expressions for the electron self-energy by iterative solution of Hedin's coupled equations. The iterative process starting from Hartree theory, which gives…
We provide the formal extension of Hedin's GW equations for single-particle Green's functions with electron-electron interaction onto the Keldysh time-loop contour. We show an application of our formalism to the plasmon model of a core…