Influence of Initial Guess on the Convergence Rate and the Accuracy of Wang–Landau Algorithm

2021 ◽  
Vol 30 (4) ◽  
pp. 284-290
Author(s):  
V. Egorov ◽  
B. Kryzhanovsky
Keyword(s):  
Convergence Rate ◽  
Initial Guess

Quantitative analysis by reconstruction of HREM focal series

1994 ◽  
Vol 52 ◽  
pp. 740-741
Author(s):  
W. Coene ◽  
A. Thust ◽  
M. Op de Beeck ◽  
D. Van Dyck
Keyword(s):  
Phase Retrieval ◽  
Image Plane ◽  
Initial Guess ◽  
Recursive Least Squares ◽  
Objective Lens ◽  
Electron Wave ◽  
Electron Sources ◽  
Original Algorithm ◽  
Coherent Field ◽  
Direct Interpretation

Compared to conventional electron sources, the use of a highly coherent field-emission gun (FEG) in TEM improves the information resolution considerably. A direct interpretation of this extra information, however, is hampered since amplitude and phase of the electron wave are scrambled in a complicated way upon transfer from the specimen exit plane through the objective lens towards the image plane. In order to make the additional high-resolution information interpretable, a phase retrieval procedure is applied, which yields the aberration-corrected electron wave from a focal series of HRTEM images (Coene et al, 1992).Kirkland (1984) tackled non-linear image reconstruction using a recursive least-squares formalism in which the electron wave is modified stepwise towards the solution which optimally matches the contrast features in the experimental through-focus series. The original algorithm suffers from two major drawbacks : first, the result depends strongly on the quality of the initial guess of the first step, second, the processing time is impractically high.

Convergence of Finite Fifference Method for Parabolic Problem

2003 ◽  
Vol 3 (1) ◽  
pp. 45-58 ◽  
Author(s):  
Dejan Bojović
Keyword(s):  
Convergence Rate ◽  
Boundary Value Problem ◽  
Heat Equation ◽  
Parabolic Problem ◽  
Initial Boundary ◽  
Initial Boundary Value Problem ◽  
Variable Coefficients ◽  
Rate Estimate ◽  
Convergence Rate Estimate ◽  
Initial Boundary Value

Abstract In this paper we consider the first initial boundary-value problem for the heat equation with variable coefficients in a domain (0; 1)x(0; 1)x(0; T]. We assume that the solution of the problem and the coefficients of the equation belong to the corresponding anisotropic Sobolev spaces. Convergence rate estimate which is consistent with the smoothness of the data is obtained.

Driving Torsion Scans with Wavefront Propagation

2020 ◽  
Author(s):  
Yudong Qiu ◽  
Daniel Smith ◽  
Chaya Stern ◽  
mudong feng ◽  
Lee-Ping Wang
Keyword(s):  
Potential Energy ◽  
Force Field ◽  
Degrees Of Freedom ◽  
Computational Cost ◽  
Initial Guess ◽  
Field Development ◽  
Force Field Development ◽  
Wavefront Propagation ◽  
Open Source Software Package

<div>The parameterization of torsional / dihedral angle potential energy terms is a crucial part of developing molecular mechanics force fields.</div><div>Quantum mechanical (QM) methods are often used to provide samples of the potential energy surface (PES) for fitting the empirical parameters in these force field terms.</div><div>To ensure that the sampled molecular configurations are thermodynamically feasible, constrained QM geometry optimizations are typically carried out, which relax the orthogonal degrees of freedom while fixing the target torsion angle(s) on a grid of values.</div><div>However, the quality of results and computational cost are affected by various factors on a non-trivial PES, such as dependence on the chosen scan direction and the lack of efficient approaches to integrate results started from multiple initial guesses.</div><div>In this paper we propose a systematic and versatile workflow called \textit{TorsionDrive} to generate energy-minimized structures on a grid of torsion constraints by means of a recursive wavefront propagation algorithm, which resolves the deficiencies of conventional scanning approaches and generates higher quality QM data for force field development.</div><div>The capabilities of our method are presented for multi-dimensional scans and multiple initial guess structures, and an integration with the MolSSI QCArchive distributed computing ecosystem is described.</div><div>The method is implemented in an open-source software package that is compatible with many QM software packages and energy minimization codes.</div>

On the approximation of $ \ exp (-x) $ on the half-axis by spline functions in three-point rational interpolants

2019 ◽  
pp. 32-37
Author(s):  
Abdul-Rashid Ramazanov ◽  
V.G. Magomedova
Keyword(s):  
Convergence Rate ◽  
Spline Functions ◽  
Rational Spline ◽  
Rational Interpolants ◽  
Half Axis

For the function $f(x)=\exp(-x)$, $x\in [0,+\infty)$ on grids of nodes $\Delta: 0=x_0<x_1<\dots $ with $x_n\to +\infty$ we construct rational spline-functions such that $R_k(x,f, \Delta)=R_i(x,f)A_{i,k}(x)\linebreak+R_{i-1}(x, f)B_{i,k}(x)$ for $x\in[x_{i-1}, x_i]$ $(i=1,2,\dots)$ and $k=1,2,\dots$ Here $A_{i,k}(x)=(x-x_{i-1})^k/((x-x_{i-1})^k+(x_i-x)^k)$, $B_{i,k}(x)=1-A_{i,k}(x)$, $R_j(x,f)=\alpha_j+\beta_j(x-x_j)+\gamma_j/(x+1)$ $(j=1,2,\dots)$, $R_j(x_m,f)=f(x_m)$ при $m=j-1,j,j+1$; we take $R_0(x,f)\equiv R_1(x,f)$. Bounds for the convergence rate of $R_k(x,f, \Delta)$ with $f(x)=\exp(-x)$, $x\in [0,+\infty)$, are found.

Stability Analysis of the Nanjung Water Diversion Twin Tunnels based on Convergence Measurement

2019 ◽  
Vol 1 (1) ◽  
pp. 49-60
Author(s):  
Simon Heru Prassetyo ◽  
Ganda Marihot Simangunsong ◽  
Ridho Kresna Wattimena ◽  
Made Astawa Rai ◽  
Irwandy Arif ◽  
...  
Keyword(s):  
Stability Analysis ◽  
Convergence Rate ◽  
Critical Strain ◽  
Convergence Rates ◽  
Strain Analysis ◽  
Water Diversion ◽  
Tunnel Face ◽  
Tunnel Stability ◽  
The Stability ◽  
Twin Tunnels

This paper focuses on the stability analysis of the Nanjung Water Diversion Twin Tunnels using convergence measurement. The Nanjung Tunnel is horseshoe-shaped in cross-section, 10.2 m x 9.2 m in dimension, and 230 m in length. The location of the tunnel is in Curug Jompong, Margaasih Subdistrict, Bandung. Convergence monitoring was done for 144 days between February 18 and July 11, 2019. The results of the convergence measurement were recorded and plotted into the curves of convergence vs. day and convergence vs. distance from tunnel face. From these plots, the continuity of the convergence and the convergence rate in the tunnel roof and wall were then analyzed. The convergence rates from each tunnel were also compared to empirical values to determine the level of tunnel stability. In general, the trend of convergence rate shows that the Nanjung Tunnel is stable without any indication of instability. Although there was a spike in the convergence rate at several STA in the measured span, that spike was not replicated by the convergence rate in the other measured spans and it was not continuous. The stability of the Nanjung Tunnel is also confirmed from the critical strain analysis, in which most of the STA measured have strain magnitudes located below the critical strain line and are less than 1%.

scholarly journals A Wavelet-Based Almost-Sure Uniform Approximation of Fractional Brownian Motion with a Parallel Algorithm

2014 ◽  
Vol 51 (1) ◽  
pp. 1-18 ◽  
Author(s):  
Dawei Hong ◽  
Shushuang Man ◽  
Jean-Camille Birget ◽  
Desmond S. Lun
Keyword(s):  
Brownian Motion ◽  
Convergence Rate ◽  
Fractional Brownian Motion ◽  
Parallel Algorithm ◽  
Uniform Approximation ◽  
Haar Wavelets ◽  
Hurst Index ◽  
Sample Paths ◽  
Vanishing Moment ◽  
Uniform Expansion

We construct a wavelet-based almost-sure uniform approximation of fractional Brownian motion (FBM) (Bt(H))_t∈[0,1] of Hurst index H ∈ (0, 1). Our results show that, by Haar wavelets which merely have one vanishing moment, an almost-sure uniform expansion of FBM for H ∈ (0, 1) can be established. The convergence rate of our approximation is derived. We also describe a parallel algorithm that generates sample paths of an FBM efficiently.

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