Related papers: Exploring positron characteristics utilizing two n…
We devise a mixing algorithm for full-potential (FP) all-electron calculations in the linearized augmented planewave (LAPW) method. Pulay's direct inversion in the iterative subspace is complemented with the Kerker preconditioner and…
Positron annihilation spectroscopy is often used to analyze the local electronic structure of materials of technological interest. Reliable theoretical tools are crucial to interpret the measured spectra. Here, we propose a parameter-free…
We provide a straightforward and numerically efficient procedure to perform local density approximation + Hubbard I (LDA+HIA) calculations, including self-consistency over the charge density, within the full potential linearized augmented…
Starting from recent advances in the first-principles modeling of polarons, variational polaron equations in the strong-coupling adiabatic approximation are formulated in Bloch space. In this framework, polaron formation energy as well as…
We develop a microscopic description of an electron-doped two-dimensional semiconductor embedded in a microcavity. Specifically, we investigate the interactions between exciton-polaritons and electrons for the case where the interactions…
We introduce a mixed density fitting scheme that uses both a Gaussian and a plane-wave fitting basis to accurately evaluate electron repulsion integrals in crystalline systems. We use this scheme to enable efficient all-electron Gaussian…
We show how to adapt the quasi-Newton method to the electronic-structure calculations using systematic basis sets. Our implementation requires less iterations than the conjugate gradient method, while the computational cost per iteration is…
Double excitations are crucial to understanding numerous chemical, physical, and biological processes, but accurately predicting them remains a challenge. In this work, we explore the particle-particle random phase approximation (ppRPA) as…
We describe the software package SPEX, which allows first-principles calculations of quasiparticle and collective electronic excitations in solids using techniques from many-body perturbation theory. The implementation is based on the…
This paper investigates the mobility of electrons scattering from the coupled system of electrons and longitudinal optical (LO) phonons in n-type GaAs. The Boltzmann equation is solved exactly for low electric fields by an iterative method,…
Plasma wakefield acceleration (PWFA) is a promising method for reducing the scale and cost of future electron-positron collider experiments by using shorter plasma sections to enhance beam energy. While electron acceleration has already…
The EPW (Electron-Phonon coupling using Wannier functions) software is a Fortran90 code that uses density-functional perturbation theory and maximally localized Wannier functions for computing electron-phonon couplings and related…
Besides the chemical constituents, it is the lattice geometry that controls the most important material properties. In many interesting compounds, the arrangement of elements leads to pronounced anisotropies, which reflect into a varying…
A brief introduction to the projector augmented wave method is given and recent developments are reviewed. The projector augmented wave method is an all-electron method for efficient ab-initio molecular dynamics simulations with the full…
We report a precise determination of the lifetime of the (4p)$^2$P$_{3/2}$ state of $^{40}$Ca$^+$, $\tau_{\textrm{P}_{3/2}}=6.639(42)$ ns, using a combination of measurements of the induced light shift and scattering rate on a single…
Electron correlation in finite and extended systems is often described in an effective single-particle framework within the $GW$ approximation. Here, we use the statically screened second-order exchange contribution to the self-energy…
Measuring the Doppler broadening of the positron annihilation radiation or the angular correlation between the two annihilation gamma quanta reflects the momentum distribution of electrons seen by positrons in the material.Vacancy-type…
The electronic wavefunctions of an atom or molecule are affected by its interactions with its environment. These interactions dictate electronic and optical processes at interfaces, and is especially relevant in the case of thin film…
We report an exact analytical solution of so-called positron diffusion trapping model. This model have been widely used for the treatment of the experimental data for defect profiling of the adjoin surface layer using the variable energy…
The polaron features due to electron-phonon interactions with different coupling ranges are investigated by adopting a variational approach. The ground-state energy, the spectral weight, the average kinetic energy, the mean number of…