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Usually, density functional models are considered approximations to density functional theory, However, there is no systematic connection between the two, and this can make us doubt about a linkage. This attitude can be further enforced by…

化学物理 · 物理学 2020-11-10 Andreas Savin

We study approximations of theories both in general context and with respect to some natural classes of theories. Some kinds of approximations are considered, connections with finitely axiomatizable theories and minimal generating sets of…

逻辑 · 数学 2019-01-28 Sergey Sudoplatov

Density-functional theory is a formally exact description of a many-body quantum system in terms of its density; in practice, however, approximations to the universal density functional are required. In this work, a model based on deep…

计算物理 · 物理学 2016-08-02 Jeffrey M. McMahon

This paper considers the problem of specifying a simple approximating density function for a given data set (x_1,...,x_n). Simplicity is measured by the number of modes but several different definitions of approximation are introduced. The…

统计理论 · 数学 2007-06-13 P. Laurie Davies , Arne Kovac

We review some of the basic mathematical results about density functional theory.

数学物理 · 物理学 2023-04-12 Heinz Siedentop

The notion of probability density for a random function is not as straightforward as in finite-dimensional cases. While a probability density function generally does not exist for functional data, we show that it is possible to develop the…

统计理论 · 数学 2010-03-01 Aurore Delaigle , Peter Hall

An often-cited fact regarding mixing or mixture distributions is that their density functions are able to approximate the density function of any unknown distribution to arbitrary degrees of accuracy, provided that the mixing or mixture…

其他统计学 · 统计学 2018-03-05 Hien D. Nguyen , Geoffrey J. McLachlan

We introduce the notion of an approximation system as a generalization of Taylor approximation, and we give some first examples. Next we develop the general theory, including error bounds and a sufficient criterion for convergence. More…

经典分析与常微分方程 · 数学 2017-10-20 Victor A. Pessers , Tom H. Koornwinder

We survey key techniques and results from approximation theory in the context of uniform approximations to real functions such as e^{-x}, 1/x, and x^k. We then present a selection of results demonstrating how such approximations can be used…

数据结构与算法 · 计算机科学 2013-09-20 Sushant Sachdeva , Nisheeth Vishnoi

In this exploratory article, we draw attention to the common formal ground among various estimators such as the belief functions of evidence theory and their relatives, approximation quality of rough set theory, and contextual probability.…

人工智能 · 计算机科学 2018-06-21 Ivo Düntsch , Günther Gediga , Hui Wang

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…

数值分析 · 数学 2016-12-23 Licia Lenarduzzi , Robert Schaback

A formulation of the density functional theory is constructed on the foundations of entropic inference. The theory is introduced as an application of maximum entropy for inhomogeneous fluids in thermal equilibrium. It is shown that entropic…

统计力学 · 物理学 2023-12-29 Ahmad Yousefi , Ariel Caticha

Density functional theory (DFT) is an incredible success story. The low computational cost, combined with useful (but not yet chemical) accuracy, has made DFT a standard technique in most branches of chemistry and materials science.…

化学物理 · 物理学 2015-06-03 Kieron Burke

When developing and assessing density functional theory methods, a finite basis set is usually employed. In most cases, however, the issue of basis set dependency is neglected. Here, we assess several basis sets and functionals. In…

化学物理 · 物理学 2007-05-23 A. Daniel Boese , Jan M. L. Martin , Nicholas C. Handy

This paper covers two topics: first an introduction to Algorithmic Complexity Theory: how it defines probability, some of its characteristic properties and past successful applications. Second, we apply it to problems in A.I. - where it…

人工智能 · 计算机科学 2013-04-15 Ray Solomonoff

Given sufficiently many components, it is often cited that finite mixture models can approximate any other probability density function (pdf) to an arbitrary degree of accuracy. Unfortunately, the nature of this approximation result is…

统计理论 · 数学 2020-08-24 T Tin Nguyen , Hien D Nguyen , Faicel Chamroukhi , Geoffrey J McLachlan

Although an input distribution may not majorize a target distribution, it may majorize a distribution which is close to the target. Here we introduce a notion of approximate majorization. For any distribution, and given a distance $\delta$,…

量子物理 · 物理学 2018-10-25 Michał Horodecki , Jonathan Oppenheim , Carlo Sparaciari

Nearness theory comes into play in homotopy theory because the notion of closeness between points is essential in determining whether two spaces are homotopy equivalent. While nearness theory and homotopy theory have different focuses and…

代数拓扑 · 数学 2023-06-14 Melih Is , Ismet Karaca

This article is a rough, quirky overview of both the history and present state of the art of density functional theory. The field is so huge that no attempt to be comprehensive is made. We focus on the underlying exact theory, the origin of…

化学物理 · 物理学 2015-05-20 Aurora Pribram-Jones , David A. Gross , Kieron Burke

A introduction into density-functional theory and electronic structure methods is given, that aims at providing an intuitive understanding of the underlying concepts for the novice as well as an entry point towards the more advanced…

其他凝聚态物理 · 物理学 2011-08-20 Peter E. Blöchl
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