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This chapter presents controlled approximations of Kohn-Sham density functional theory (DFT) that enable very large scale simulations. The work is motivated by the study of defects in crystalline solids, though the ideas can be used in…

Materials Science · Physics 2021-12-14 Kaushik Bhattacharya , Vikram Gavini , Michael Ortiz , Mauricio Ponga , Phanish Suryanarayana

In this paper, we introduce an algorithm that provides approximate solutions to semi-linear ordinary differential equations with highly oscillatory solutions, which, after an appropriate change of variables, can be rewritten as…

Numerical Analysis · Mathematics 2025-02-13 M. P. Calvo , J. Makazaga , A. Murua

Under investigation is the problem of finding the best approximation of a function in a Hilbert space subject to convex constraints and prescribed nonlinear transformations. We show that in many instances these prescriptions can be…

Functional Analysis · Mathematics 2021-06-17 Patrick L. Combettes , Zev C. Woodstock

Given a set $F$ of $n$ positive functions over a ground set $X$, we consider the problem of computing $x^*$ that minimizes the expression $\sum_{f\in F}f(x)$, over $x\in X$. A typical application is \emph{shape fitting}, where we wish to…

Machine Learning · Computer Science 2016-05-31 Dan Feldman , Michael Langberg

In this paper a spline based integral approximation is utilized to propose a sequence of approximations to the error function that converge at a significantly faster manner than the default Taylor series. The approximations can be improved…

General Mathematics · Mathematics 2022-07-27 Roy M. Howard

Standard sparse pseudo-input approximations to the Gaussian process (GP) cannot handle complex functions well. Sparse spectrum alternatives attempt to answer this but are known to over-fit. We suggest the use of variational inference for…

Machine Learning · Statistics 2015-03-23 Yarin Gal , Richard Turner

We study the approximation of functions which are invariant with respect to certain permutations of the input indices using flow maps of dynamical systems. Such invariant functions includes the much studied translation-invariant ones…

Machine Learning · Computer Science 2022-08-19 Qianxiao Li , Ting Lin , Zuowei Shen

Approximating functions by a linear span of truncated basis sets is a standard procedure for the numerical solution of differential and integral equations. Commonly used concepts of approximation methods are well-posed and convergent, by…

Numerical Analysis · Mathematics 2022-12-14 Yahya Saleh , Armin Iske , Andrey Yachmenev , Jochen Küpper

One of the basic principles of Approximation Theory is that the quality of approximations increase with the smoothness of the function to be approximated. Functions that are smooth in certain subdomains will have good approximations in…

Numerical Analysis · Mathematics 2016-12-23 Licia Lenarduzzi , Robert Schaback

When training data are distributed across{ time or space,} covariate shift across fragments of training data biases cross-validation, compromising model selection and assessment. We present \textit{Fragmentation-Induced covariate-shift…

Machine Learning · Computer Science 2024-11-12 Behraj Khan , Behroz Mirza , Nouman Durrani , Tahir Syed

In this paper, we use the framework of mod-$\phi$ convergence to prove precise large or moderate deviations for quite general sequences of real valued random variables $(X_{n})_{n \in \mathbb{N}}$, which can be lattice or non-lattice…

Probability · Mathematics 2017-02-14 Valentin Féray , Pierre-Loïc Méliot , Ashkan Nikeghbali

The problem of determining the (least) fixpoint of (higher-dimensional) functions over the non-negative reals frequently occurs when dealing with systems endowed with a quantitative semantics. We focus on the situation in which the…

Logic in Computer Science · Computer Science 2026-01-23 Paolo Baldan , Sebastian Gurke , Barbara König , Florian Wittbold

This paper introduces the \emph{$d$-distance matching problem}, in which we are given a bipartite graph $G=(S,T;E)$ with $S=\{s_1,\dots,s_n\}$, a weight function on the edges and an integer $d\in\mathbb Z_+$. The goal is to find a maximum…

Combinatorics · Mathematics 2023-01-24 Péter Madarasi

This paper proposes a novel localized Fourier extension method for approximating non-periodic functions via domain segmentation. By partitioning the computational domain into subregions with uniform discretization scales, the method…

Numerical Analysis · Mathematics 2025-08-29 Zhenyu Zhao , Yanfei Wang

Many applications, such as system identification, classification of time series, direct and inverse problems in partial differential equations, and uncertainty quantification lead to the question of approximation of a non-linear operator…

Numerical Analysis · Mathematics 2022-12-05 Hrushikesh Mhaskar

Previous papers have shown the impact of partial convergence of discretized PDE on the accuracy of tangent and adjoint linearizations. A series of papers suggested linearization of the fixed point iteration used in the solution process as a…

Numerical Analysis · Mathematics 2022-02-24 Emmett Padway , Dimitri Mavriplis

We consider the problem of approximating a function from $L^2$ by an element of a given $m$-dimensional space $V_m$, associated with some feature map $\boldsymbol{\varphi}$, using evaluations of the function at random points $x_1,…

Numerical Analysis · Mathematics 2025-08-01 Anthony Nouy , Bertrand Michel

Finite differences have been widely used in mathematical theory as well as in scientific and engineering computations. These concepts are constantly mentioned in calculus. Most frequently-used difference formulas provide excellent…

Numerical Analysis · Mathematics 2010-06-09 Brian Jain , Andrew D. Sheng

Generalized Fourier series with orthogonal polynomial bases have useful applications in several fields, including differential equations, pattern recognition, and image and signal processing. However, computing the generalized Fourier…

Numerical Analysis · Mathematics 2015-02-09 Ashley Prater

We consider the problem of approximating two, possibly unrelated probability distributions from a single complex-valued function $\psi$ and its Fourier transform. We show that this problem always has a solution within a specified degree of…

Mathematical Physics · Physics 2011-01-12 W. D. Flanders , G. Japaridze