Related papers: Projected Augmented Waves (PAW) motivated mixed ba…
Atomic basis sets are widely employed within quantum mechanics based simulations of matter. We introduce a machine learning model that adapts the basis set to the local chemical environment of each atom, prior to the start of self…
CP-PAW is a combined electronic structure and ab-initio molecular dynamics code to perform mixed quantum and classical simulations of atomistic condensed phase systems, such as solids, liquids, and molecular systems. As the name suggests,…
Plate acoustic waves (PAW) propagating along X-axis in the Z-cut wafer of a single crystal of lithium niobate are considered theoretically and experimentally. For eight lowest PAW modes, the dispersion curves for wavenumber k(f) are…
Scalar Induced Gravitational Waves (SIGW) are generated at second order in perturbation theory and to achieve observational relevance, inflationary dynamics must evade the standard slow-roll scenario at small scales, generating large…
We provide a straightforward and efficient procedure to combine LDA+U total energy functional with the full potential linearized augmented plane wave method. A detailed derivation of the LDA+U Kohn-Sham type equations is presented for the…
Plasma emission (PE), i.e., electromagnetic radiation at the plasma frequency and its second harmonic, is a general process occurring in both astrophysical and laboratory plasmas. The prevailing theory presents a multi-stage process…
We propose and analyze a solid-state platform based on surface acoustic waves (SAWs) for trapping, cooling and controlling (charged) particles, as well as the simulation of quantum many-body systems. We develop a general theoretical…
The near-resonant beatwave excitation of an electron plasma wave (EPW) can be employed for generating the trains of few-femtosecond electromagnetic (EM) pulses in rarefied plasmas. The EPW produces a co-moving index grating that induces a…
For many-body methods such as MCSCF and CASSCF, in which the number of one-electron orbitals are optimized and independent of basis set used, there are no problems with using plane-wave basis sets. However, for methods currently used in…
We propose to use ultra-high intensity laser pulses with wavefront rotation (WFR) to produce short, ultra-intense surface plasma waves (SPW) on grating targets for electron acceleration. Combining a smart grating design with optimal WFR…
Numerical modeling of electromagnetic waves is an important tool for understanding the interaction of light and matter, and lies at the core of computational electromagnetics. Traditional approaches to injecting and evolving electromagnetic…
We present a new, all-electron implementation of the GW approximation and apply it to wurtzite ZnO. Eigenfunctions computed in the local-density approximation (LDA) by the full-potential linearized augmented-plane-wave (LAPW) or the…
The order of the post-Newtonian expansion needed, to extract in a reliable and accurate manner the fully general relativistic gravitational wave signal from inspiralling compact binaries, is explored. A class of approximate wave forms,…
The optimized effective potential (OEP) approach has so far mainly been used in benchmark studies and for the evaluation of band gaps. In this work, we extend the application of the OEP by determining the analytical ionic forces within the…
Two mechanisms of anomalous attenuation of probe waves in the experiments of ionosphere modification are discussed in the paper. The first mechanism is the well-known conversion of ordinary wave into plasma waves due to scattering from…
High-performance piezoelectric resonators are promising energy storage elements for piezoelectric power conversion due to their compact footprint and low loss at frequencies where conventional magnetic components become bulky and…
Chip-based optical amplifiers can significantly expand the functionalities of photonic devices. In particular, optical-parametric amplifiers (OPAs), with engineerable gain-spectra, are well-suited for nonlinear-photonic applications.…
The Disk Loaded Waveguide (DLW) is the mostly used high frequency structure for acceleration of lightweight particles - electrons in the high energy range. In some physical experiments acceleration of more heavy particles - muons to medium…
A fundamental objective of materials modeling is identifying atomic structures that align with experimental observables. Conventional approaches for disordered materials involve sampling from thermodynamic ensembles and hoping for an…
Numerical simulations of waves in highly heterogeneous media have important applications, but direct computations are prohibitively expensive. In this paper, we develop a new generalized multiscale finite element method with the aim of…