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Density functional theory(DFT) and Hartree-Fock(HF) calculations are reported for the family of transition metal fluorides $\mbox{ScF}_3$, $\mbox{TiF}_4$, $\mbox{VF}_5$, and $\mbox{CrF}_6$. Both HF and the local-density-aproximation (LDA)…

chem-ph · 物理学 2016-08-31 Thomas V. Russo , Richard L. Martin , P. Jeffrey Hay

Wavelet theory has been well studied in recent decades. Due to their appealing features such as sparse multiscale representation and fast algorithms, wavelets have enjoyed many tremendous successes in the areas of signal/image processing…

数值分析 · 数学 2019-09-27 Bin Han , Michelle Michelle , Yau Shu Wong

The generalized Graetz problem refers to stationary convection-diffusion in uni-directional flows. In this contribution we demonstrate the ana-lyticity of generalized Graetz solutions associated with layered domains: either cylindrical…

数值分析 · 数学 2020-02-14 Charles Pierre , Franck Plouraboué

We introduce a new efficient algorithm for Helmholtz problems in perforated domains with the design of the scheme allowing for possibly large wavenumbers. Our method is based upon the Wavelet-based Edge Multiscale Finite Element Method…

数值分析 · 数学 2019-06-21 Shubin Fu , Guanglian Li , Richard Craster , Sebastien Guenneau

We propose a novel method for constructing Hilbert transform (HT) pairs of wavelet bases based on a fundamental approximation-theoretic characterization of scaling functions--the B-spline factorization theorem. In particular, starting from…

信息论 · 计算机科学 2013-07-23 Kunal Narayan Chaudhury , Michael Unser

This paper addresses several aspects of the linear Hybridizable Discontinuous Galerkin Method (HDG) for the Helmholtz equation with impedance boundary condition at high frequency. First, error estimates with explicit dependence on the wave…

数值分析 · 数学 2020-05-01 Bingxin Zhu , Haijun Wu

In this paper, we present a multiscale framework for solving the Helmholtz equation in heterogeneous media without scale separation and in the high frequency regime where the wavenumber $k$ can be large. The main innovation is that our…

数值分析 · 数学 2022-10-21 Yifan Chen , Thomas Y. Hou , Yixuan Wang

The simulation of hypersonic flows is computationally demanding due to large gradients of the flow variables caused by strong shock waves and thick boundary or shear layers. The resolution of those gradients imposes the use of extremely…

计算物理 · 物理学 2014-10-16 Sarah Frauholz , Arianna Bosco , Birgit U. Reinartz , Siegfried Müller , Marek Behr

Self-consistent-field (SCF) approximations formulated using Hartree-Fock (HF) or Kohn-Sham Density Functional Theory (KS-DFT) both have the potential to yield multiple solutions. However, the formal relationship between multiple solutions…

化学物理 · 物理学 2021-01-06 Rhiannon A. Zarotiadis , Hugh G. A. Burton , Alex J. W. Thom

This paper introduces a new pseudodifferential preconditioner for the Helmholtz equation in variable media with absorption. The pseudodifferential operator is associated with the multiplicative inverse to the symbol of the Helmholtz…

数值分析 · 数学 2024-12-12 Sebastian Acosta , Tahsin Khajah , Benjamin Palacios

The goal of this paper is to reconstruct spatially distributed dielectric constants from complex-valued scattered wave field by solving a 3D coefficient inverse problem for the Helmholtz equation at multi-frequencies. The data are generated…

数值分析 · 数学 2016-12-14 Michael V. Klibanov , Dinh-Liem Nguyen , Loc H. Nguyen , Hui Liu

The displacement field for three dimensional dynamic elasticity problems in the frequency domain can be decomposed into a sum of a longitudinal and a transversal part known as a Helmholtz decomposition. The Cartesian components of both the…

计算物理 · 物理学 2019-10-02 Evert Klaseboer , Qiang Sun , Derek Y. C. Chan

Solving the wave equation is essential to seismic imaging and inversion. The numerical solution of the Helmholtz equation, fundamental to this process, often encounters significant computational and memory challenges. We propose an…

地球物理 · 物理学 2025-04-01 Xinquan Huang , Tariq Alkhalifah

This paper is concerned with the inverse scattering problem which aims to determine the spatially distributed dielectric constant coefficient of the 2D Helmholtz equation from multifrequency backscatter data associated with a single…

数值分析 · 数学 2020-02-25 Trung Truong , Dinh-Liem Nguyen , Michael Klibanov

In this work, we present a new solution representation for the Helmholtz transmission problem in a bounded domain in $\mathbb{R}^2$ with a thin and periodic layer of finite length. The layer may consists of a periodic pertubation of the…

偏微分方程分析 · 数学 2017-06-23 Adrien Semin , Bérangère Delourme , Kersten Schmidt

A 3-D inverse medium problem in the frequency domain is considered. Another name for this problem is Coefficient Inverse Problem. The goal is to reconstruct spatially distributed dielectric constants from scattering data. Potential…

数值分析 · 数学 2016-05-23 Michael V. Klibanov , Hui Liu , Loc H. Nguyen

A fractional diffusion equation with advection term is rigorously derived from a kinetic transport model with a linear turning operator, featuring a fat-tailed equilibrium distribution and a small directional bias due to a given vector…

偏微分方程分析 · 数学 2015-10-19 Pedro Aceves-Sanchez , Christian Schmeiser

Superpositions of plane waves are known to approximate well the solutions of the Helmholtz equation. Their use in discretizations is typical of Trefftz methods for Helmholtz problems, aiming to achieve high accuracy with a small number of…

数值分析 · 数学 2023-12-21 Emile Parolin , Daan Huybrechs , Andrea Moiola

We propose a Bernoulli phase-fitted (BPF) finite difference method for the Helmholtz equation on the interval $(0, L)$ with impedance boundary conditions. The scheme is derived from a complexified Scharfetter--Gummel discretization of the…

数值分析 · 数学 2026-05-21 Ansgar Jüngel , Panchi Li , Zhiwei Sun , Zhiwen Zhang

Discrete transforms such as the discrete Fourier transform (DFT) or the discrete Hartley transform (DHT) furnish an indispensable tool in signal processing. The successful application of transform techniques relies on the existence of the…

数据结构与算法 · 计算机科学 2015-08-27 H. M. de Oliveira , R. J. Cintra , R. M. Campello de Souza