Related papers: Accurate projected augmented wave (PAW) datasets f…
The $GW$ approach of many-body perturbation theory (MBPT) has become a common tool for calculating the electronic structure of materials. However, with increasing number of published results, discrepancies between the values obtained by…
In this work we present a new basis set for electronic structures (Density Functional Theory (DFT)) calculations. This basis set extends Soler Williams Linearized Augmented Plane Wave (SLAPW) basis sets by allowing variable Muffin Tin (MT)…
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…
We report the first unambiguous observational evidence of Rydberg Enhanced Recombination (RER), a potentially important recombination mechanism that has hitherto been unexplored in low-temperature photoionized plasmas. RER shares…
Rare-earth trihydrides ($R$H$_3$) exhibit intriguing coupled electronic and structural properties as a function of doping, hydrogen vacancies, and thermodynamic conditions. Theoretical studies of these materials typically rely on density…
To address ultimate precision in density-functional-theory calculations we employ the full-potential linearized augmented planewave + local-orbital (LAPW+lo) method and justify its usage as a benchmark method. LAPW+lo and two completely…
The combination of two-dimensional materials into heterostructures offers new opportunities for the design of optoelectronic devices with tunable properties. However, computing electronic and optical properties of such systems using…
A new implementation of the GW approximation (GWA) based on the all-electron Projector-Augmented-Wave method (PAW) is presented, where the screened Coulomb interaction is computed within the Random Phase Approximation (RPA) instead of the…
Here we propose the Reweighted Autoencoded Variational Bayes for Enhanced Sampling (RAVE) method, a new iterative scheme that uses the deep learning framework of variational autoencoders to enhance sampling in molecular simulations. RAVE…
We present an approach that combines the local density approximation (LDA) and the dynamical mean-field theory (DMFT) in the framework of the full-potential linear augmented plane waves (FLAPW) method. Wannier-like functions for the…
Aims. To better understand the radiation environment in low Earth orbit (LEO), the analysis of in-situ observations of a variety of particles, at different atmospheric heights, and in a wide range of energies, is needed. Methods. We present…
Following the approach of Yu, Singh, and Krakauer [Phys. Rev. B 43 (1991) 6411] we extended the linearized augmented plane wave code WIEN of Blaha, Schwarz, and coworkers by the evaluation of forces. In this paper we describe the approach,…
A primary scientific goal of the future Habitable Worlds Observatory will be the direct detection and characterization of Earth-like planets. Estimates of the exoplanet yields for this concept will help guide mission design through detailed…
We demonstrate the coupling of rare-earth ions locally implanted in a substrate (Gd$^{3+}$ in Al$_{2}$O$_{3}$) to a superconducting NbN lumped-element micro-resonator. The hybrid device is fabricated by a controlled ion implantation of…
Extreme wave events or rogue waves (RWs) are both statistically rare and of exceptionally large amplitude. They are observed in many complex systems ranging from oceanic and optical environments to financial models and Bose-Einstein…
This paper investigates the influence of the basis set on the GW self-energy correction in the full-potential linearized augmented-plane-wave (LAPW) approach and similar linearized all-electron methods. A systematic improvement is achieved…
First principles calculations based on density functional theory are having an incerasing impact on our understanding of molecule-surface interactions. For example, calculations of the multi-dimensional potential energy surface have…
The rigorous coupled-wave analysis (RCWA) is one of the most successful and widely used methods for modeling periodic optical structures. It yields fast convergence of the electromagnetic far-field and has been adapted to model various…
With construction of ITER progressing and existing tokamaks carrying out ITER-relevant experiments, accurate fundamental and derived atomic data for numerous ionization stages of tungsten (W) is required to assess the potential effect of…
We consider systems of the form $ \partial_{\tau} \mathcal U + \mathcal A(\partial_{\xi}) \mathcal U + \frac{1}{\varepsilon} \mathcal E \mathcal U = \mathcal T_{2}( \mathcal U , \mathcal U ) + \varepsilon \mathcal T_3( \mathcal U , \mathcal…