Related papers: Conserving quasiparticle calculations for small me…
The calculation of quasi-particle spectra based on the GW approximation is extended to systems of hundreds of atoms, thus expanding the size range of current approaches by more than one order of magnitude. This is achieved through an…
By means of quasiparticle-energy calculations in the G0W0 approach, we show for the prototypical insulator/semiconductor system NaCl/Ge(001) that polarization effects at the interfaces noticeably affect the excitation spectrum of molecules…
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…
Accurately describing strong electron correlation in complex systems remains a prominent challenge in computational chemistry as near-term quantum algorithms treating total correlation often require prohibitively deep circuits. Here we…
The density functional theory of nuclear structure provides a many-particle wave function that is useful for static properties, but an extension of the theory is necessary to describe correlation effects or other dynamic properties. Here we…
The band gaps, longitudinal and transverse effective masses, and deformation potentials of ScN in the rock-salt structure have been calculated employing G0W0-quasiparticle calculations using exact-exchange Kohn-Sham density functional…
We performed first-principles density functional theory (DFT) and GW calculations to investigate electronic structures of bulk and few-layer PdSe2. We obtained the quasiparticle band structure of bulk PdSe2, and the obtained energy gap…
The shell model within the $2s1d0g_{7/2}0h_{11/2}$ shell is applied to calculate nuclear structure properties of the even Z=52 - 62, N=82 isotones. The results are compared with experimental data and with the results of a quasiparticle…
The surprising recent discoveries of quasicrystals and their approximants in soft matter systems poses the intriguing possibility that these structures can be realized in a broad range of nano- and micro-scale assemblies. It has been…
We develop a unified mathematical method for the pole structure of frequency-domain Green's functions and the associated quasinormal spectra in radial boundary value problems reducible to the Gauss hypergeometric equation. By systematically…
Electrodynamical coupled cluster (CC) methodologies have been formulated employing standard QED Hamiltonian that is written in Coulomb gauge while using the DF and the MCDF pictures of the matter field for closed-shell and open-shell cases…
We study the asymmetry between the vector current and axial-vector current correlators in the colour-flavour locking (CFL) phase of QCD at finite density. Using Weinberg's sum rules, we compute the decay constant $f_\pi$ of the Goldstone…
We show how spectral functions for quantum impurity models can be calculated very accurately using a complete set of ``discarded'' numerical renormalization group eigenstates, recently introduced by Anders and Schiller. The only…
We discuss a general approach to a realistic theory of the electronic structure in materials containing correlated d- or f- electrons. The main feature of this approach is the taking into account the energy dependence of the electron…
Relativistic models developed within the framework of the impulse approximation for quasielastic (QE) electron scattering and successfully tested in comparison with electron-scattering data have been extended to neutrino-nucleus scattering.…
We consider a generalization of the classifier-based density-ratio estimation task to a quasiprobabilistic setting where probability densities can be negative. The problem with most loss functions used for this task is that they implicitly…
The quasiparticle concept is an important tool for the description of many-body systems. We study the quasiparticle properties for dilute Fermi systems with short-ranged, repulsive interactions using effective field theory. We calculate the…
In this paper, we investigate the energy minimization model of the ensemble Kohn-Sham density functional theory for metallic systems, in which a pseudo-eigenvalue matrix and a general smearing approach are involved. We study the invariance…
The General Spectral Modeling (GSM) code employs the quasi-static approximation, a standard, low-density methodology that assumes the ionization balance is separable from a determination of the excited-state populations that give rise to…
We extend and apply a recently introduced quasi-particle functional renormalisation group scheme to the two-dimensional Hubbard model with next-nearest-neighbour hopping and away from half filling. We confirm the generation of…