Search results for " COMPUTATION"
showing 10 items of 1478 documents
Force Field for Water over Pt(111): Development, Assessment, and Comparison
2018
Metal/water interfaces are key in many natural and industrial processes, such as corrosion, atmospheric, or environmental chemistry. Even today, the only practical approach to simulate large interfaces between a metal and water is to perform force-field simulations. In this work, we propose a novel force field, GAL17, to describe the interaction of water and a Pt(111) surface. GAL17 builds on three terms: (i) a standard Lennard-Jones potential for the bonding interaction between the surface and water, (ii) a Gaussian term to improve the surface corrugation, and (iii) two terms describing the angular dependence of the interaction energy. The 12 parameters of this force field are fitted again…
A posteriori modelling-discretization error estimate for elliptic problems with L ∞-Coefficients
2017
We consider elliptic problems with complicated, discontinuous diffusion tensor A0. One of the standard approaches to numerically treat such problems is to simplify the coefficient by some approximation, say Aϵ, and to use standard finite elements. In [19] a combined modelling-discretization strategy has been proposed which estimates the discretization and modelling errors by a posteriori estimates of functional type. This strategy allows to balance these two errors in a problem adapted way. However, the estimate of the modelling error was derived under the assumption that the difference A0 - Aϵ becomes small with respect to the L∞-norm. This implies in particular that interfaces/discontinui…
Modeling mass transfer in fracture flows with the time domain-random walk method
2019
The time domain-random walk method was developed further for simulating mass transfer in fracture flows together with matrix diffusion in surrounding porous media. Specifically, a time domain-random walk scheme was developed for numerically approximating solutions of the advection-diffusion equation when the diffusion coefficient exhibits significant spatial variation or even discontinuities. The proposed scheme relies on second-order accurate, central-difference approximations of the advective and diffusive fluxes. The scheme was verified by comparing simulated results against analytical solutions in flow configurations involving a rectangular channel connected on one side with a porous ma…
"Table 5" of "Search for heavy charged long-lived particles in the ATLAS detector in 31.6 fb$^{-1}$ of proton-proton collision data at $\sqrt{s} = 13…
2019
Expected signal yield and acceptance x efficiency, estimated background and observed number of events in data for the full range of simulated masses in the full-detector R-hadron search.
"Table 5" of "Search for heavy charged long-lived particles in the ATLAS detector in 31.6 fb$^{-1}$ of proton-proton collision data at $\sqrt{s} = 13…
2019
Expected signal yield and acceptance x efficiency, estimated background and observed number of events in data for the full range of simulated masses in the full-detector R-hadron search.
Infinitesimal deformations of double covers of smooth algebraic varieties
2003
The goal of this paper is to give a method to compute the space of infinitesimal deformations of a double cover of a smooth algebraic variety. The space of all infinitesimal deformations has a representation as a direct sum of two subspaces. One is isomorphic to the space of simultaneous deformations of the branch locus and the base of the double covering. The second summand is the subspace of deformations of the double covering which induce trivial deformations of the branch divisor. The main result of the paper is a description of the effect of imposing singularities in the branch locus. As a special case we study deformations of Calabi--Yau threefolds which are non--singular models of do…
Varieties of algebras with pseudoinvolution and polynomial growth
2017
Let A be an associative algebra with pseudoinvolution (Formula presented.) over an algebraically closed field of characteristic zero and let (Formula presented.) be its sequence of (Formula presented.) -codimensions. We shall prove that such a sequence is polynomially bounded if and only if the variety generated by A does not contain five explicitly described algebras with pseudoinvolution. As a consequence, we shall classify the varieties of algebras with pseudoinvolution of almost polynomial growth, i.e. varieties of exponential growth such that any proper subvariety has polynomial growth and, along the way, we shall give also the classification of their subvarieties. Finally, we shall de…
Estimates for the differences of positive linear operators and their derivatives
2019
The present paper deals with the estimate of the differences of certain positive linear operators and their derivatives. Oxur approach involves operators defined on bounded intervals, as Bernstein operators, Kantorovich operators, genuine Bernstein-Durrmeyer operators, and Durrmeyer operators with Jacobi weights. The estimates in quantitative form are given in terms of the first modulus of continuity. In order to analyze the theoretical results in the last section, we consider some numerical examples.
Frames and weak frames for unbounded operators
2020
In 2012 G\u{a}vru\c{t}a introduced the notions of $K$-frame and of atomic system for a linear bounded operator $K$ in a Hilbert space $\mathcal{H}$, in order to decompose its range $\mathcal{R}(K)$ with a frame-like expansion. In this article we revisit these concepts for an unbounded and densely defined operator $A:\mathcal{D}(A)\to\mathcal{H}$ in two different ways. In one case we consider a non-Bessel sequence where the coefficient sequence depends continuously on $f\in\mathcal{D}(A)$ with respect to the norm of $\mathcal{H}$. In the other case we consider a Bessel sequence and the coefficient sequence depends continuously on $f\in\mathcal{D}(A)$ with respect to the graph norm of $A$.
Coupled conditional backward sampling particle filter
2020
The conditional particle filter (CPF) is a promising algorithm for general hidden Markov model smoothing. Empirical evidence suggests that the variant of CPF with backward sampling (CBPF) performs well even with long time series. Previous theoretical results have not been able to demonstrate the improvement brought by backward sampling, whereas we provide rates showing that CBPF can remain effective with a fixed number of particles independent of the time horizon. Our result is based on analysis of a new coupling of two CBPFs, the coupled conditional backward sampling particle filter (CCBPF). We show that CCBPF has good stability properties in the sense that with fixed number of particles, …