Related papers: Molecular dynamics for long-range interacting syst…
Graphics Processing Units (GPUs) are employed for a numerical determination of the analytic structure of two-point correlation functions of Quantum Field Theories. These functions are represented through integrals in d-dimensional Euclidean…
Although machine learning is increasingly applied in control approaches, only few methods guarantee certifiable safety, which is necessary for real world applications. These approaches typically rely on well-understood learning algorithms,…
We propose a generic algorithmic building block to accelerate training of machine learning models on heterogeneous compute systems. Our scheme allows to efficiently employ compute accelerators such as GPUs and FPGAs for the training of…
Neural network-based molecular dynamics (NNMD) simulations incorporating long-range electrostatic interactions have significantly extended the applicability to heterogeneous and ionic systems, enabling effective modeling critical physical…
A principally novel approach towards solving the few-particle (many-dimensional) quantum scattering problems is described. The approach is based on a complete discretization of few-particle continuum and usage of massively parallel…
Discrete variational methods show excellent performance in numerical simulations of different mechanical systems. In this paper, we introduce an iterative procedure for the solution of discrete variational equations for boundary value…
Micro-macro models provide a powerful tool to study the relationship between microscale mechanisms and emergent macroscopic behavior. However, the detailed microscopic modeling may require tracking and evolving a high-dimensional…
The Fast Multipole Method (FMM) offers an acceleration for pairwise interaction calculation, known as $N$-body problems, from $\mathcal{O}(N^2)$ to $\mathcal{O}(N)$ with $N$ particles. This has brought dramatic increase in the capability of…
Leapfrog integration has been the method of choice in N-body simulations owing to its low computational cost for a symplectic integrator with second order accuracy. We introduce a new leapfrog integrator that allows for variable timesteps…
Graphical Processing Units (GPUs) have recently become a valuable computing tool for the acquisition of data at high rates and for a relatively low cost. The devices work by parallelizing the code into thousands of threads, each executing a…
We present a novel finite element integration method for low order elements on GPUs. We achieve more than 100GF for element integration on first order discretizations of both the Laplacian and Elasticity operators.
The Poisson-Fermi model is an extension of the classical Poisson-Boltzmann model to include the steric and correlation effects of ions and water treated as nonuniform spheres in aqueous solutions. Poisson-Boltzmann electrostatic…
Geometry and dimensionality have played crucial roles in our understanding of the fundamental laws of nature, with examples ranging from curved space-time in general relativity to modern theories of quantum gravity. In quantum many-body…
The Hamiltonian dynamics of chains of nonlinearly coupled particles is numerically investigated in two and three dimensions. Simple, off-lattice homopolymer models are used to represent the interparticle potentials. Time averages of…
Group invariants are used in high energy physics to define quantum field theory interactions. In this paper, we are presenting the parallel algebraic computation of special invariants called symplectic and even focusing on one particular…
We present a GPU-accelerated numerical integrator specifically optimized for stability calculations of small bodies in planetary systems. Specifically, the integrator is designed for cases when large numbers of test particles (tens or…
In this paper we describe and demonstrate a C++ code written to determine the trajectory of particles traversing oriented single crystals and a CUDA code written to evaluate the radiation spectra from charged particles with arbitrary…
Recent results on supercomputers show that beyond 65K cores, the efficiency of molecular dynamics simulations of interfacial systems decreases significantly. In this paper, we introduce a dynamic cutoff method (DCM) for interfacial systems…
We describe a highly optimized implementation of MPI domain decomposition in a GPU-enabled, general-purpose molecular dynamics code, HOOMD-blue (Anderson and Glotzer, arXiv:1308.5587). Our approach is inspired by a traditional CPU-based…
We use a graphics processing unit (GPU) for fast calculations of helicity amplitudes of quark and gluon scattering processes in massless QCD. New HEGET ({\bf H}ELAS {\bf E}valuation with {\bf G}PU {\bf E}nhanced {\bf T}echnology) codes for…