Related papers: Fully self-consistent GW calculations for atoms an…
A representation of polymer self-consistent field theory equivalent to quantum density functional theory is given in terms of non-orthogonal basis sets. Molecular integrals and self-consistent equations for spherically symmetric systems…
The evolution of the centre-of-mass wave-function for a mesoscopic particle according to the Schr\"odinger-Newton equation can be approximated by a harmonic potential, if the wave-function is narrow compared to the size of the particle. It…
Charged excitations of the oligoacene family of molecules, relevant for astrophysics and technological applications, are widely studied and therefore provide an excellent system for benchmarking theoretical methods. In this work, we…
Combining the WKB expansion at large distances and Perturbation Theory at small distances it is constructed a compact uniform approximation for eigenfunctions. For lowest states $1s\si_{g}$ and $2p\si_{u}$ this approximation provides the…
This is a follow-up of our recently proposed work on pseudopotential calculation (Ref. [21]) of atoms and molecules within DFT framework, using cartesian coordinate grid. Detailed results are presented to demonstrate the usefulness,…
We introduce a method that allows for the calculation of quasi-particle spectra in the GW approximation, yet avoiding any explicit reference to empty one-electron states. This is achieved by expressing the irreducible polarizability…
We demonstrate in the present study that self-consistent calculations based on the self-energy functional theory (SFT) are possible for the electronic structure of realistic systems in the context of quantum chemistry. We describe the…
Self-consistent solutions of Hedin's diagrammatic theory equations (HE) for the two-site Hubbard Model (HM) have been studied. They have been found for three-point vertices of increasing complexity ($\Gamma=1$ (GW approximation),…
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 construct a variety of new exactly-solvable quantum systems, the potentials of which are given in terms of Lambert-W functions. In particular, we generate Schr\"odinger models with energy-dependent potentials, conventional Schr\"odinger…
We calculate groundstate total energies and single-particle excitation energies of seven pi conjugated molecules described with the semi-empirical Pariser-Parr-Pople (PPP) model using self-consistent many-body perturbation theory at the GW…
The electroweak equivalence theorem quantitatively connects the physical amplitudes of longitudinal massive gauge bosons to those of the corresponding ``unphysical'' would-be Goldstone bosons. Its precise form depends on both the gauge…
The composition $\gamma \circ \eta$ of Jordan curves $\gamma$ and $\eta$ in universal Teichm\"uller space is defined through the composition $h_\gamma \circ h_\eta$ of their conformal weldings. We show that whenever $\gamma$ and $\eta$ have…
In past decades the scientific community has been looking for a reliable first-principles method to predict the electronic structure of solids with high accuracy. Here we present an approach which we call the quasiparticle self-consistent…
We report unphysical irregularities and discontinuities in some key experimentally-measurable quantities computed within the GW approximation of many-body perturbation theory applied to molecular systems. In particular, we show that the…
We present an accurate approach to compute X-ray photoelectron spectra based on the $GW$ Green's function method, that overcomes shortcomings of common density functional theory approaches. $GW$ has become a popular tool to compute valence…
We present GW calculations of molecules, ordered and disordered solids and interfaces, which employ an efficient contour deformation technique for frequency integration, and do not require the explicit evaluation of virtual electronic…
For molecules and solids containing heavy elements, accurate electronic structure calculations require accounting not only for electronic correlations but also for relativistic effects. In molecules, relativity can lead to severe changes in…
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…
An implementation of full self-consistency over the electronic density in the DFT+DMFT framework on the basis of a plane wave-projector augmented wave (PAW) DFT code is presented. It allows for an accurate calculation of the total energy in…