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We propose and discuss a numerical method to model electromagnetic emission from the oscillating relativistic charged particles and its coherent amplification. The developed technique is well suited for free electron laser simulations, but…
We propose a k-space preconditioning formulation for accelerating the convergence of iterative Magnetic Resonance Imaging (MRI) reconstructions from non-uniformly sampled k-space data. Existing methods either use sampling density…
We review the GPAW open-source Python package for electronic structure calculations. GPAW is based on the projector-augmented wave method and can solve the self-consistent density functional theory (DFT) equations using three different…
We introduce an active-space embedding framework for core-level spectroscopies that connects localized atomic multiplets to continuum resonances within a plane-wave DFT/PAW description. The approach is complementary to widely used…
We study the non-linear interaction of three parallel Alfv\'en wave packets (AWP) in an initially uniform plasma using 2.5D particle-in-a-cell (PIC) numerical simulations. We aim to help to explain the observation of suprathermal electrons…
A fast full-wave simulation technique is presented for the analysis of large irregular planar arrays of identical 3-D metallic antennas. The solution method relies on the Macro Basis Functions (MBF) approach and an interpolatory technique…
Hardware trends have motivated the development of mixed precision algo-rithms in numerical linear algebra, which aim to decrease runtime while maintaining acceptable accuracy. One recent development is the development of an adaptive…
An efficient nonlinear contrast source inversion scheme for electromagnetic imaging of sparse two-dimensional investigation domains is proposed. To avoid generating a sequence of linear sparse optimization problems, the non-linearity is…
We present a novel framework for designing multiplierless kernel machines that can be used on resource-constrained platforms like intelligent edge devices. The framework uses a piecewise linear (PWL) approximation based on a margin…
This paper presents a parallel preconditioning approach based on incomplete LU (ILU) factorizations in the framework of Domain Decomposition (DD) for general sparse linear systems. We focus on distributed memory parallel architectures,…
Based on a PML for the advective wave equation, we propose two PML models for the linearized Euler equations. The derivation of the first model can be applied to other physical models. The second model was implemented. Numerical results are…
We make a gradient correction to a new local density approximation form of positron-electron correlation. Then the positron lifetimes and affinities are probed by using these two approximation forms based on three electronic-structure…
This paper introduces discrete-holomorphic Perfectly Matched Layers (PMLs) specifically designed for high-order finite difference (FD) discretizations of the scalar wave equation. In contrast to standard PDE-based PMLs, the proposed method…
The acceleration of deep-learning kernels in hardware relies on matrix multiplications that are executed efficiently on Systolic Arrays (SA). To effectively trade off deep-learning training/inference quality with hardware cost, SA…
The random phase approximation (RPA) is attracting renewed interest as a universal and accurate method for first-principles total energy calculations. The RPA naturally accounts for long-range dispersive forces without compromising accuracy…
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…
Unless special conditions apply, the attempt to solve ill-conditioned systems of linear equations with standard numerical methods leads to uncontrollably high numerical error. Often, such systems arise from the discretization of operator…
This contribution investigates the connection between isogeometric analysis and integral equation methods for full-wave electromagnetic problems up to the low-frequency limit. The proposed spline-based integral equation method allows for an…
The optimized-effective-potential (OEP) method is a special technique to construct local Kohn-Sham potentials from general orbital-dependent energy functionals. In a recent publication [M. Betzinger, C. Friedrich, S. Bl\"ugel, A. G\"orling,…
We propose a novel preconditioned inexact primal-dual interior point method for constrained convex quadratic programming problems. The algorithm we describe invokes the preconditioned conjugate gradient method on a new reduced Schur…