Related papers: Exploring approximations to the GW self-energy ion…
The $GW$ approximation is considered to be the simplest approximation with Hedin's formulation of many-body perturbation theory. It is expected that some of the deficiencies of the $GW$ approximation can be overcome by adding the so-called…
The method of McCurdy, Baertschy, and Rescigno, J. Phys. B, 37, R137 (2004) is generalized to obtain a straightforward, surprisingly accurate, and scalable numerical representation for calculating the electronic wave functions of molecules.…
In model Hamiltonians, like Fr\"ohlich's, the electron-phonon interaction is assumed to be screened from the beginning. The same occurs when this interaction is obtained by using the state-of-the-art density functional perturbation theory…
We outline a rigorous method which can be used to solve the many-body Schroedinger equation for a Coulomb interacting electronic system in an external classical magnetic field as well as a quantized electromagnetic field. Effects of the…
In previous theoretical studies of phonon-mediated superconductors, the electron-phonon coupling is treated by solving the Migdal-Eliashberg equations under the bare vertex approximation, whereas the effect of Coulomb repulsion is…
Atomistic first principles many-body computational studies were so far limited by the system size. In this work, we apply and expand the stochastic GW method allowing calculations of quasiparticle energies of giant systems. We introduce…
\textit{Ab initio} calculations of electron-phonon interactions including the polar Fr\"ohlich coupling have advanced considerably in recent years. The Fr\"ohlich electron-phonon matrix element is by now well understood in the case of bulk…
The $GW$ approximation has been recently gaining popularity among the method for simulating molecular core-level X-ray photoemission spectra. Traditionally, $GW$ core-level binding energies have been computed using either the cc-pV$n$Z or…
We study the accuracy of analytical wave function based many-body methods derived by energy minimization of a Jastrow-Feenberg ansatz for electrons (`Fermi hypernetted chain / Euler Lagrange' approach). Approximations to avoid the…
We study QED corrections to operator matrix elements involving heavy composite particles (e.g., heavy-mesons, nuclei, and atoms). We define a new notion of reducible and irreducible graphs which is useful for systems with many discrete…
Recently fabricated InSe monolayers exhibit remarkable characteristics that indicate the potential of this material to host a number of many-body phenomena. Here, we consistently describe collective electronic effects in hole-doped InSe…
X-ray photoelectron spectra provide a wealth of information on the electronic structure. The extraction of molecular details requires adequate theoretical methods, which in case of transition metal complexes has to account for effects due…
A new variational basis with well-behaved local approximation properties and multiple output is proposed for Coulomb systems. The trial function has proper behaviour at all Coulomb centres. Nonlinear asymptotic parameters are introduced…
EPW is an open-source software for $\textit{ab initio}$ calculations of electron-phonon interactions and related materials properties. The code combines density functional perturbation theory and maximally-localized Wannier functions to…
Electronic structure calculations are mostly carried out with Coulomb potential singularity adapted basis sets like STO or contracted GTO. With other basis or for heavy elements the pseudopotentials may appear as a practical alternative.…
GW approximation is one of the most popular parameter-free many-body methods that goes beyond the limitations of the standard density functional theory (DFT) to determine the excitation spectra for moderately correlated materials and in…
We introduce an approach to derive realistic Coulomb interaction terms in free standing layered materials and vertical heterostructures from ab-initio modelling of the corresponding bulk materials. To this end, we establish a combination of…
We give a summary of recent progress in the field of electronic structure calculations for materials with strong electronic Coulomb correlations. The discussion focuses on developments beyond the by now well established combination of…
We present an efficient algorithm for the all-electron periodic Coulomb matrix based on the Ewald summation combined with the Fourier-transformed Coulomb method. The short-range contributions involving compact densities are evaluated in…
A description of electron-phonon coupling at a defect or impurity is essential to characterizing and harnessing its functionality for a particular application. Electron-phonon coupling limits the amount of useful light produced by a…