Search results for "Computational physics"
showing 10 items of 725 documents
Mechanisms of covalent dimerization on a bulk insulating surface
2017
Combining density functional theory and high resolution NC-AFM experiments, we have studied the on surface reaction mechanisms' responsible for the covalent dimerization of 4-iodobenzoic acid (IBA) organic molecules on the calcite (10.4), insulating surface. When annealed at 580 K, the Molecules assemble in one-dimensional chains of covalently bound dimers: The chains have a unique orientation and result from a complex set of processes, including a nominally rather. costly double dehalogenation reaction followed by dimerization. First, focusing on the latter two processes and using the nudged elastic band method, we analyze a number of possible mechanisms involving one and two molecules, an…
Emulation as an Accurate Alternative to Interpolation in Sampling Radiative Transfer Codes
2018
Computationally expensive radiative transfer models (RTMs) are widely used to realistically reproduce the light interaction with the earth surface and atmosphere. Because these models take long processing time, the common practice is to first generate a sparse look-up table (LUT) and then make use of interpolation methods to sample the multidimensional LUT input variable space. However, the question arise whether common interpolation methodsperform most accurate. As an alternative to interpolation, this paper proposes to use emulation, i.e., approximating the RTM output by means of the statistical learning. Two experiments were conducted to assess the accuracy in delivering spectral outputs…
Unsupervised Anomaly and Change Detection With Multivariate Gaussianization
2022
Anomaly detection (AD) is a field of intense research in remote sensing (RS) image processing. Identifying low probability events in RS images is a challenging problem given the high dimensionality of the data, especially when no (or little) information about the anomaly is available a priori. While a plenty of methods are available, the vast majority of them do not scale well to large datasets and require the choice of some (very often critical) hyperparameters. Therefore, unsupervised and computationally efficient detection methods become strictly necessary, especially now with the data deluge problem. In this article, we propose an unsupervised method for detecting anomalies and changes …
Multi-GPU Accelerated Multi-Spin Monte Carlo Simulations of the 2D Ising Model
2010
A Modern Graphics Processing unit (GPU) is able to perform massively parallel scientific computations at low cost. We extend our implementation of the checkerboard algorithm for the two-dimensional Ising model [T. Preis et al., Journal of Chemical Physics 228 (2009) 4468–4477] in order to overcome the memory limitations of a single GPU which enables us to simulate significantly larger systems. Using multi-spin coding techniques, we are able to accelerate simulations on a single GPU by factors up to 35 compared to an optimized single Central Processor Unit (CPU) core implementation which employs multi-spin coding. By combining the Compute Unified Device Architecture (CUDA) with the Message P…
Local Granger causality
2021
Granger causality is a statistical notion of causal influence based on prediction via vector autoregression. For Gaussian variables it is equivalent to transfer entropy, an information-theoretic measure of time-directed information transfer between jointly dependent processes. We exploit such equivalence and calculate exactly the 'local Granger causality', i.e. the profile of the information transfer at each discrete time point in Gaussian processes; in this frame Granger causality is the average of its local version. Our approach offers a robust and computationally fast method to follow the information transfer along the time history of linear stochastic processes, as well as of nonlinear …
Real-time computation of parameter fitting and image reconstruction using graphical processing units
2016
Abstract In recent years graphical processing units (GPUs) have become a powerful tool in scientific computing. Their potential to speed up highly parallel applications brings the power of high performance computing to a wider range of users. However, programming these devices and integrating their use in existing applications is still a challenging task. In this paper we examined the potential of GPUs for two different applications. The first application, created at Paul Scherrer Institut (PSI), is used for parameter fitting during data analysis of μ SR (muon spin rotation, relaxation and resonance) experiments. The second application, developed at ETH, is used for PET (Positron Emission T…
Visualizing coherent molecular rotation in a gaseous medium
2021
Inducing and controlling the ultrafast molecular rotational dynamics using shaped laser fields is essential in numerous applications. Several approaches exist that allow following the coherent molecular motion in real-time, including Coulomb explosion-based techniques and recovering molecular orientation from the angular distribution of high harmonics. We theoretically consider a non-intrusive optical scheme for visualizing the rotational dynamics in an anisotropic molecular gas. The proposed method allows determining the instantaneous orientation of the principal optical axes of the gas. The method is based on probing the sample using ultra-short circularly polarized laser pulses and recor…
Point Group Symmetry Analysis of the Electronic Structure of Bare and Protected Metal Nanocrystals
2018
The electronic structures of a variety of experimentally identified gold and silver nanoclusters from 20 to 246 atoms, either unprotected or protected by several types of ligands, are characterized by using point group specific symmetry analysis. The delocalized electron states around the HOMO-LUMO energy gap, originating from the metal s-electrons in the cluster core, show symmetry characteristics according to the point group that describes best the atomic arrangement of the core. This indicates strong effects of the lattice structure and overall shape of the metal core to the electronic structure, which cannot be captured by the conventional analysis based on identification of spherical a…
Boundary-integral method for poloidal axisymmetric AC magnetic fields
2006
This paper presents a boundary-integral equation (BIE) method for the calculation of poloidal axisymmetric magnetic fields applicable in a wide range of ac frequencies. The method is based on the vector potential formulation and it uses the Green's functions of Laplace and Helmholtz equations for the exterior and interior of conductors, respectively. The work is particularly focused on a calculation of axisymmetric Green's function for the Helmholtz equation which is both simpler and more accurate compared to previous approaches. Three different approaches are used for calculation of the Green's function depending on the parameter range. For low and high dimensionless ac frequencies we use …
Robustness of Coherence: An Operational and Observable Measure of Quantum Coherence
2016
Quantifying coherence is an essential endeavour for both quantum foundations and quantum technologies. Here the robustness of coherence is defined and proven a full monotone in the context of the recently introduced resource theories of quantum coherence. The measure is shown to be observable, as it can be recast as the expectation value of a coherence witness operator for any quantum state. The robustness of coherence is evaluated analytically on relevant classes of states, and an efficient semidefinite program that computes it on general states is given. An operational interpretation is finally provided: the robustness of coherence quantifies the advantage enabled by a quantum state in a …