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We assess the performance of a recently proposed renormalized adiabatic local density approximation (rALDA) for \textit{ab initio} calculations of electronic correlation energies in solids and molecules. The method is an extension of the…
The modified rigorous coupled-wave analysis technique is developed to describe the optical characteristics of the plasmonic structures with the grating-gated delta-thin conductive channel in the far- and near-field zones of electromagnetic…
We discuss analytically and numerically the propagation and energy transmission of electromagnetic waves caused by the coupling of surface plasmon polaritons (SPPs) between two spatially separated layers of 2D materials, such as graphene,…
We present a systematic study of the atomic and electronic structure of the Si(111)-(5x2)-Au reconstruction using first-principles electronic structure calculations based on the density functional theory. We analyze the structural models…
Electron-phonon coupling (EPC) plays an important role in many fundamental physical phenomena, but the high computational cost of the EPC matrix hinders the theoretical research on them. In this paper, an analytical formula is derived to…
An ab initio method for calculating electron-phonon coupling parameters is presented. The method is an extension of the plane-wave-based linear-response method for the calculation of lattice dynamics. Results for the mass enhancement…
Spatio-temporal control of ultrafast plasmon resonances has gained research interest in recent years because of their tremendous implications in nonlinear optics and ultrafast quantum technology. In particular, the lifetime of ultrashort…
The adiabatic connection fluctuation-dissipation theorem with the random phase approximation (RPA) has recently been applied with success to obtain correlation energies of a variety of chemical and solid state systems. The main merit of…
Recent trends of ab initio studies and progress in methodologies for electronic structure calculations of strongly correlated electron systems are discussed. The interest for developing efficient methods is motivated by recent discoveries…
We present an implementation of the linear density response function within the projector-augmented wave (PAW) method with applications to the linear optical and dielectric properties of both solids, surfaces, and interfaces. The response…
We present an implementation of the density-functional theory DFT$+U$$+V$ formalism within the all-electron full-potential linearized augmented-plane-wave (FLAPW) method as implemented in the FLEUR code. The DFT$+U$$+V$ formalism extends…
We have performed Linearized Augmented Plane Wave (LAPW) calculations for five crystal structures (alpha, dhcp, sc, fcc, bcc) of Boron which we then fitted to a non-orthogonal tight-binding model following the Naval Research Laboratory…
Time-dependent electronic structure methods provide an efficient, accurate, and robust alternative to traditional time dependent methods for computing both linear and non-linear optical properties. With this in mind, we have developed the…
Different ways of dealing with one-dimensional (1D) spectra, measured e.g. in the Compton scattering or angular correlation of positron annihilation radiation (ACAR) experiments are presented. On the example of divalent hexagonal close…
In our previous work [Phys. Rev. D 101 (2020) 075046], we have proposed to install FAr Detectors at the Electron Positron Collider (FADEPC) to enhance the discovery potential of long-lived particles (LLPs). In this study, we consider eight…
We augment the time-linear formulation of the Kadanoff-Baym equations for systems of interacting electrons and quantized phonons or photons with the $G\widetilde{W}$ approximation, the Coulomb interaction $\widetilde{W}$ being dynamically…
We study transport equations for quantum many-particle systems in terms of correlations by applying the general formalism developed in an earlier paper to exactly soluble electron-phonon models. The one-dimensional models considered are the…
We calculate the inelastic scattering rates and the hot electron inelastic mean free paths for both monolayer and bilayer graphene on a polar substrate. We study the quasiparticle self-energy by taking into account both electron-electron…
We present an implementation of localized atomic orbital basis sets in the projector augmented wave (PAW) formalism within the density functional theory (DFT). The implementation in the real-space GPAW code provides a complementary basis…
In this paper, an alternative method to range-separated linear-response time-dependent density-functional theory and perturbation theory is proposed to improve the estimation of the energies of a physical system from the energies of a…