Search results for " computational"
showing 10 items of 661 documents
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.
Top-pair forward-backward asymmetry beyond next-to-leading order
2011
We make use of recent results in effective theory and higher-order perturbative calculations to improve the theoretical predictions of the QCD contribution to the top-quark pair production forward-backward asymmetry at the Tevatron. In particular, we supplement the fixed-order next-to-leading order calculation with higher-order corrections from soft-gluon resummation at next-to next-to-leading order accuracy performed in two different kinematic schemes, which allows us to make improved predictions for the asymmetry in the $p\overline{p}$ and $t\overline{t}$ rest frames as a function of the rapidity and invariant mass of the $t\overline{t}$ pair. Furthermore, we provide binned results which …
Quantum Lower Bound for Graph Collision Implies Lower Bound for Triangle Detection
2015
We show that an improvement to the best known quantum lower bound for GRAPH-COLLISION problem implies an improvement to the best known lower bound for TRIANGLE problem in the quantum query complexity model. In GRAPH-COLLISION we are given free access to a graph $(V,E)$ and access to a function $f:V\rightarrow \{0,1\}$ as a black box. We are asked to determine if there exist $(u,v) \in E$, such that $f(u)=f(v)=1$. In TRIANGLE we have a black box access to an adjacency matrix of a graph and we have to determine if the graph contains a triangle. For both of these problems the known lower bounds are trivial ($\Omega(\sqrt{n})$ and $\Omega(n)$, respectively) and there is no known matching upper …
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.
A DFT study of IRMOF-3 catalysed Knoevenagel condensation
2011
It has been recently reported that IRMOF-3 [Gascon et al., J. Catal, 2009, 261, 75] may behave as a basic catalyst, active in the Knoevenagel condensation. In particular, it has been shown that the basicity of aniline-like amino moieties is enhanced, along with the catalytic activity, when incorporated into MOF structures. The computational study here was aimed at finding possible atomistic explanations of the increased basicity and catalytic activity of the IRMOF-3 embedded aniline groups, experimentally claimed. It was, moreover, aimed at guessing a reaction mechanism for the IRMOF-3 catalysed Knoevenagel condensation of benzaldehyde and ethyl-cyanoacetate. Within the DFT framework we hav…
Approximation of Baskakov type Pólya–Durrmeyer operators
2017
In the present paper we propose the Durrmeyer type modification of Baskakov operators based on inverse Polya-Eggenberger distribution. First we estimate a recurrence relation by using hypergeometric series. We give a global approximation theorem in terms of second order modulus of continuity, a direct approximation theorem by means of the Ditzian-Totik modulus of smoothness and a Voronovskaja type theorem. Some approximation results in weighted space are obtained. Also, we show the rate of convergence of these operators to certain functions by illustrative graphics using the Maple algorithms.
Multiple nodal solutions for semilinear robin problems with indefinite linear part and concave terms
2017
We consider a semilinear Robin problem driven by Laplacian plus an indefinite and unbounded potential. The reaction function contains a concave term and a perturbation of arbitrary growth. Using a variant of the symmetric mountain pass theorem, we show the existence of smooth nodal solutions which converge to zero in $C^1(\overline{\Omega})$. If the coefficient of the concave term is sign changing, then again we produce a sequence of smooth solutions converging to zero in $C^1(\overline{\Omega})$, but we cannot claim that they are nodal.
Numerical Simulation of Friction Stir Welding by Natural Element Methods
2008
In this work we address the problem of numerically simulating the Friction Stir Welding process. Due to the special characteristics of this welding method (i.e., high speed of the rotating pin, very large deformations, etc.) finite element methods (FEM) encounter several difficulties. While Lagrangian simulations suffer from mesh distortion, Eulerian or Arbitrary Lagrangian Eulerian (ALE) ones still have difficulties due to the treatment of convective terms, the treatment of the advancing pin, and many others. Meshless methods somewhat alleviate these problems, allowing for an updated Lagrangian framework in the simulation. Accuracy is not affected by mesh distortion (and hence the name mes…
A computationally effective 3D Boundary Element Method for polycrystalline micromechanics
2015
An effective computational framework for homogenization and microcracking analysis of polycrystalline RVEs is presented. The method is based on a recently developed grain-boundary formulation for polycrystalline materials and several enhancements over the original technique are introduced to reduce the computational effort needed to model three-dimensional polycrystalline aggregates, which is highly desirable, especially in a multiscale perspective. First, a regularization scheme is used to remove pathological entities, usually responsible for unduly large mesh refinements, from Voronoi polycrystalline morphologies. Second, an improved meshing strategy is used, with an aim towards meshing r…