Related papers: Large Scale Electronic Structure Calculations with…
Multiple time-scale algorithms exploit the natural separation of time-scales in chemical systems to greatly accelerate the efficiency of molecular dynamics simulations. Although the utility of these methods in systems where the interactions…
Different numerical approaches for the stray-field calculation in the context of micromagnetic simulations are investigated. We compare finite difference based fast Fourier transform methods, tensor grid methods and the finite-element…
We study the convergence and the stability of fictitious dynamical methods for electrons. First, we show that a particular damped second-order dynamics has a much faster rate of convergence to the ground-state than first-order steepest…
We present efficient algorithms to build data structures and the lists needed for fast multipole methods. The algorithms are capable of being efficiently implemented on both serial, data parallel GPU and on distributed architectures. With…
Recent progress in the calculation of multi-loop, multi-scale diagrams is reviewed. Expansion techniques combined with new developments in Computer algebra allow to evaluate the R ratio for massive quarks up to order $\alpha_s^2$ and,…
The detailed investigation of electronic and magnetic properties of polymeric coordination materials with accurate ab initio quantum mechanical methods is often computationally extremely demanding because of the large number of atoms in the…
The auxiliary-field quantum Monte Carlo (AFQMC) method provides a computational framework for solving the time-independent Schroedinger equation in atoms, molecules, solids, and a variety of model systems. AFQMC has recently witnessed…
We present an efficient \textit{ab initio} method for calculating the electronic structure and total energy of strongly correlated electron systems. The method extends the traditional Gutzwiller approximation for one-particle operators to…
With the hardware support for half-precision arithmetic on NVIDIA V100 GPUs, high-performance computing applications can benefit from lower precision at appropriate spots to speed up the overall execution time. In this paper, we investigate…
This paper compares the performance of seven different element agglomeration algorithms on unstructured triangular/tetrahedral meshes when used as part of a geometric multigrid. Five of these algorithms come from the literature on AMGe…
Many problems in computational science and engineering involve partial differential equations and thus require the numerical solution of large, sparse (non)linear systems of equations. Multigrid is known to be one of the most efficient…
We propose a large-scale quantum computer architecture by stabilizing a single large linear ion chain in a very simple trap geometry. By confining ions in an anharmonic linear trap with nearly uniform spacing between ions, we show that…
The use of multigrid and related preconditioners with the finite element method is often limited by the difficulty of applying the algorithm effectively to a problem, especially when the domain has a complex shape or adaptive refinement. We…
Strong multiple scattering of the probe in scanning transmission electron microscopy (STEM) means image simulations are usually required for quantitative interpretation and analysis of elemental maps produced by electron energy-loss…
In this paper, we develop a multigrid method on unstructured shape-regular grids. For a general shape-regular unstructured grid of ${\cal O}(N)$ elements, we present a construction of an auxiliary coarse grid hierarchy on which a geometric…
The challenge to fully exploit the potential of existing and upcoming scientific instruments like large single-dish radio telescopes is to process the collected massive data effectively and efficiently. As a "quasi 2D stencil computation"…
The analysis of fields in periodic dielectric structures arise in numerous applications of recent interest, ranging from photonic bandgap (PBG) structures and plasmonically active nanostructures to metamaterials. To achieve an accurate…
We introduce a machine learning prediction workflow to study the impact of defects on the Raman response of 2D materials. By combining the use of machine-learned interatomic potentials, the Raman-active $\Gamma$-weighted density of states…
A variety of problems in device and materials design require the rapid forward modeling of Maxwell's equations in complex micro-structured materials. By combining high-order accurate integral equation methods with classical multiple…
Multigrid has become a popular method for solving some of the most challenging real-world computational problems, such as computational fluid dynamics (CFD). The reason for this is the very good scaling properties of multigrid, which is…