Related papers: On the basis set selection for molecular core-leve…

We calculate complete basis set (CBS) limit extrapolated ionization potentials (IP) and electron affinities (EA) with Slater Type Basis sets for the molecules in the GW100 database. To this end, we present two new Slater Type orbital (STO)…

We perform $GW$ calculations on atoms and diatomic molecules at different levels of self-consistency and investigate the effects of self-consistency on total energies, ionization potentials and on particle number conservation. We further…

The GW self-energy method has long been recognized as the gold standard for quasiparticle (QP) calculations of solids in spite of the fact that the neglect of vertex corrections and the use of a DFT starting point lacks rigorous…

We present GW many-body results for ground-state properties of two simple but very distinct families of inhomogenous systems in which traditional implementations of density-functional theory (DFT) fail drastically. The GW approach gives…

The $GW$ method is widely used for calculating the electronic band structure of materials. The high computational cost of $GW$ algorithms prohibits their application to many systems of interest. We present a periodic, low-scaling and highly…

We outline ideas on desired properties for a new generation of effective core potentials (ECPs) that will allow valence-only calculations to reach the full potential offered by recent advances in many-body wave function methods. The key…

Wave packet molecular dynamics (WPMD) has recently received a lot of attention as a computationally fast tool to study dynamical processes in warm dense matter beyond the Born-Oppenheimer approximation. These techniques, typically, employ…

This paper describes an all-electron implementation of the self-consistent GW (sc-GW) approach -- i.e. based on the solution of the Dyson equation -- in an all-electron numeric atom-centered orbital (NAO) basis set. We cast Hedin's…

The direct random-phase approximation (dRPA) is used to calculate and compare atomization energies for the HEAT set and 10 selected molecules of the G2-1 set using both plane waves and Gaussian-type orbitals. We describe detailed procedures…

We examine the use of the CMB's TE cross correlation power spectrum as a complementary test to detect primordial gravitational waves (PGWs). The first method used is based on the determination of the lowest multipole, $\ell_0$, where the TE…

The $GW$ approach of many-body perturbation theory (MBPT) has become a common tool for calculating the electronic structure of materials. However, with increasing number of published results, discrepancies between the values obtained by…

Two new schemes for computing molecular total atomization energies (TAEs) and/or heats of formation ($\Delta H^\circ_f$) of first-and second-row compounds to very high accuracy are presented. The more affordable scheme, W1 (Weizmann-1)…

We analyze a data set comprising 370 GW band structures composed of 61716 quasiparticle (QP) energies of two-dimensional (2D) materials spanning 14 crystal structures and 52 elements. The data results from PAW plane wave based one-shot…

First principles calculations based on density functional theory are having an incerasing impact on our understanding of molecule-surface interactions. For example, calculations of the multi-dimensional potential energy surface have…

While highly successful, density functional theory is known to have limitations owing to its neglect of many-body electron-electron interactions. This neglect leads to errors in the single-particle energies, leading to underestimated band…

We present an implementation of the GW approximation for the electronic self-energy within the full-potential linearized augmented-plane-wave (FLAPW) method. The algorithm uses an all-electron mixed product basis for the representation of…

The standard electroweak theory is tested at non-trivial quantum correction level through $\alpha$, $G_F$ and the latest data of the weak-boson masses. The improved-Born approximation and the non-decoupling top-quark effects are studied…

The GW approximation represents the state-of-the-art ab-initio method for computing excited-state properties. Its execution requires control over a larger number of (often interdependent) parameters, and therefore its application in…

We investigate truncation schemes to reduce the computational cost of calculating correlations by the generator coordinate method based on mean-field wave functions. As our test nuclei, we take examples for which accurate calculations are…

While the well-established $GW$ approximation corresponds to a resummation of the direct ring diagrams and is particularly well suited for weakly-correlated systems, the $T$-matrix approximation does sum ladder diagrams up to infinity and…