Search results for "physics.comp-ph"
showing 10 items of 115 documents
Single Molecules Probing the Freezing of Polymer Melts: A Molecular Dynamics Study for Various Molecule-Chain Linkages
2010
8 pages; International audience; We present molecular dynamics simulations of coarse-grained model systems of a glassforming polymer matrix containing fluorescent probe molecules. These probe molecules are either dispersed in the matrix or covalently attached to the center or the end of a dilute fraction of the polymer chains. We show that in all cases the translational and rotational relaxation of the probe molecules is a faithful sensor for the glass transition of the matrix as determined from a mode-coupling analysis or Vogel-Fulcher analysis of their R-relaxation behavior. Matrix and dumbbell related relaxation processes show a clear violation of the Stokes-Einstein-Debye laws. In accor…
Metal-Insulator Transition of Solid Hydrogen by the Antisymmetric Shadow Wave Function
2016
We revisit the pressure-induced metal-insulator-transition of solid hydrogen by means of variational quantum Monte Carlo simulations based on the antisymmetric shadow wave function. In order to facilitate studying the electronic structure of large-scale fermionic systems, the shadow wave function formalism is extended by a series of technical improvements, such as a revised optimization method for the employed shadow wave function and an enhanced treatment of periodic systems with long-range interactions. It is found that the superior accuracy of the antisymmetric shadow wave function results in a significantly increased transition pressure.
Nucleon matrix elements from lattice QCD with all-mode-averaging and a domain-decomposed solver: An exploratory study
2017
We study the performance of all-mode-averaging (AMA) when used in conjunction with a locally deflated SAP-preconditioned solver, determining how to optimize the local block sizes and number of deflation fields in order to minimize the computational cost for a given level of overall statistical accuracy. We find that AMA enables a reduction of the statistical error on nucleon charges by a factor of around two at the same cost when compared to the standard method. As a demonstration, we compute the axial, scalar and tensor charges of the nucleon in $N_f=2$ lattice QCD with non-perturbatively O(a)-improved Wilson quarks, using O(10,000) measurements to pursue the signal out to source-sink sepa…
Quark Contraction Tool -- QCT
2016
We present a Mathematica package for the calculation of Wick contractions in quantum field theories - QCT. Furthermore the package aims at automatically generating code for the calculation of physical matrix elements, suitable for numerical evaluation in a C++ program. To that end commonly used algebraic manipulations for the calculation of matrix elements in lattice QCD are implemented.
Cloaking In-Plane Elastic Waves with Swiss Rolls
2020
We propose a design of cylindrical cloak for coupled in-plane shear waves consisting of concentric layers of sub-wavelength resonant stress-free inclusions shaped as Swiss rolls. The scaling factor between inclusions&rsquo
Bill2d - a software package for classical two-dimensional Hamiltonian systems
2015
Abstract We present Bill2d , a modern and efficient C++ package for classical simulations of two-dimensional Hamiltonian systems. Bill2d can be used for various billiard and diffusion problems with one or more charged particles with interactions, different external potentials, an external magnetic field, periodic and open boundaries, etc. The software package can also calculate many key quantities in complex systems such as Poincare sections, survival probabilities, and diffusion coefficients. While aiming at a large class of applicable systems, the code also strives for ease-of-use, efficiency, and modularity for the implementation of additional features. The package comes along with a use…
The Dynamical Kernel Scheduler - Part 1
2015
Emerging processor architectures such as GPUs and Intel MICs provide a huge performance potential for high performance computing. However developing software using these hardware accelerators introduces additional challenges for the developer such as exposing additional parallelism, dealing with different hardware designs and using multiple development frameworks in order to use devices from different vendors. The Dynamic Kernel Scheduler (DKS) is being developed in order to provide a software layer between host application and different hardware accelerators. DKS handles the communication between the host and device, schedules task execution, and provides a library of built-in algorithms. …
Performance potential for simulating spin models on GPU
2012
Graphics processing units (GPUs) are recently being used to an increasing degree for general computational purposes. This development is motivated by their theoretical peak performance, which significantly exceeds that of broadly available CPUs. For practical purposes, however, it is far from clear how much of this theoretical performance can be realized in actual scientific applications. As is discussed here for the case of studying classical spin models of statistical mechanics by Monte Carlo simulations, only an explicit tailoring of the involved algorithms to the specific architecture under consideration allows to harvest the computational power of GPU systems. A number of examples, ran…
Simulating spin models on GPU
2010
Over the last couple of years it has been realized that the vast computational power of graphics processing units (GPUs) could be harvested for purposes other than the video game industry. This power, which at least nominally exceeds that of current CPUs by large factors, results from the relative simplicity of the GPU architectures as compared to CPUs, combined with a large number of parallel processing units on a single chip. To benefit from this setup for general computing purposes, the problems at hand need to be prepared in a way to profit from the inherent parallelism and hierarchical structure of memory accesses. In this contribution I discuss the performance potential for simulating…
Physically-inspired computational tools for sharp detection of material inhomogeneities in magnetic imaging
2019
Detection of material inhomogeneities is an important task in magnetic imaging and plays a significant role in understanding physical processes. For example, in spintronics, the sample heterogeneity determines the onset of current-driven magnetization motion. While often a significant effort is made in enhancing the resolution of an experimental technique to obtain a deeper insight into the physical properties, here we want to emphasize that an advantageous data analysis has the potential to provide a lot more insight into given data set, in particular when being close to the resolution limit where the noise becomes at least of the same order as the signal. In this work, we introduce two to…