Related papers: Massively parallel symplectic algorithm for couple…
Optimization tasks are crucial in statistical machine learning. Recently, there has been great interest in leveraging tools from dynamical systems to derive accelerated and robust optimization methods via suitable discretizations of…
The Massive Parallel Computing (MPC) model gained popularity during the last decade and it is now seen as the standard model for processing large scale data. One significant shortcoming of the model is that it assumes to work on static…
The coupled (chaotic) map lattices (CMLs) characterizes the collective dynamics of a spatially distributed system consisting of locally or globally coupled maps. The current research on the dynamic behavior of CMLs is based on the framework…
Dependable numerical results from long-time simulations require stable numerical integration schemes. For Hamiltonian systems, this is achieved with symplectic integrators, which conserve the symplectic condition and exactly solve for the…
The molecular dynamics simulation code ls1 mardyn is presented. It is a highly scalable code, optimized for massively parallel execution on supercomputing architectures, and currently holds the world record for the largest molecular…
We present a new automated method for finding integrable symplectic maps of the plane. These dynamical systems possess a hidden symmetry associated with an existence of conserved quantities, i.e. integrals of motion. The core idea of the…
We developed a method which performs the coupled adiabatic spin and lattice dynamics based on the tight-binding electronic structure model, where the intrinsic magnetic field and ionic forces are calculated from the converged…
It has previously been shown that varying the numerical timestep during a symplectic orbital integration leads to a random walk in energy and angular momentum, destroying the phase space-conserving property of symplectic integrators. Here…
This review gives an overview on the research of algorithms for dynamical fermions used in large scale lattice QCD simulations. First a short overview on the state-of-the-art of ensemble generation at the physical point is given. Followed…
We report a novel hybrid method of simultaneous atomistic simulation of solids in critical regions (contacts surfaces, cracks areas, etc.), along with continuum modeling of other parts. The continuum is treated in terms of quasi-atoms of…
We present a detailed comparison of several integration schemes applied to the dynamic system consisting of a charged particle on the Kerr background endowed with the axisymmetric electromagnetic test field. In particular, we compare the…
We develop a parallel algorithm that calculates the exact partition function of a lattice polymer, by enumerating the number of conformations for each energy level. An efficient parallelization of the calculation is achieved by classifying…
We analyze the collective behavior of a lattice model of pulse-coupled oscillators. By means of computer simulations we find the relation between the intrinsic dynamics of each member of the population and their mutual interaction that…
The effect of different move sets on the folding kinetics of the Monte Carlo simulations is analysed based on the conformation-network and the temperature-dependent folding kinetics. A new scheme of implementing Metropolis algorithm is…
Computational chemistry allows researchers to experiment in sillico: by running a computer simulations of a biological or chemical processes of interest. Molecular dynamics with molecular mechanics model of interactions simulates N-body…
Atomistic spin dynamics simulations provide valuable information about the energy spectrum of magnetic materials in different phases, allowing one to identify instabilities and the nature of their excitations. However, the time cost of…
The pivot algorithm is the most efficient known method for sampling polymer configurations for self-avoiding walks and related models. Here we introduce two recent improvements to an efficient binary tree implementation of the pivot…
Lazy search algorithms have been developed to efficiently solve planning problems in domains where the computational effort is dominated by the cost of edge evaluation. The existing algorithms operate by intelligently balancing…
Monte Carlo simulation using a combination of Wang Landau (WL) and Transition Matrix (TM) Monte Carlo algorithms to simulate two lattice spin models with continuous energy is described. One of the models, the one dimensional Lebwohl-Lasher…
The optimization of parallel kinematic manipulators (PKM) involve several constraints that are difficult to formalize, thus making optimal synthesis problem highly challenging. The presence of passive joint limits as well as the…