Theoretical and computational developments in modern density functional theory

Theoretical and computational developments in modern density functional theory

by Roy, Amlan

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Title Statements

  • Full title :Theoretical and computational developments in modern density functional theory / [edited by] Amlan K. Roy.

Edition Statements

  • Publication Date:©2012.

Publication Statements

The Physical Object

  • Description:1 online resource

Edition Identifiers

  • ISBN:9781619427785, 1619427788
  • oclc:ocn828868922
  • LC Classification:QC20.7.D43
  • Dewey Decimal:515/.7

Table of Contents

THEORETICAL AND COMPUTATIONAL DEVELOPMENTS IN MODERN DENSITY FUNCTIONAL THEORY; THEORETICAL AND COMPUTATIONAL DEVELOPMENTS IN MODERN DENSITY FUNCTIONAL THEORY; LIBRARY OF CONGRESS CATALOGING-IN-PUBLICATION DATA; CONTENTS; PREFACE; Chapter 1: DENSITY FUNCTIONAL THEORY: FROM FUNDAMENTAL PRECEPTS TO NONLOCAL EXCHANGE- CORRELATION FUNCTIONALS; Abstract; I. The Electronic Structure Problem; II. Density Functional Theory (DFT); A. Overview; B. The Ground-State Electron Density as the Descriptor of Electronic Systems: The First Hohenberg-Kohn Theorem.

C. The Variational Principle for the Ground-State Electron Density: The Second Hohenberg-Kohn TheoremD. Orbitals Regained: The Kohn-Sham Equations; E. Spin-Density Functional Theory; F. The Exchange-Correlation Energy Functional; III. The Uniform Electron Gas (UEG); A. Basic Concepts; B. The Exact Exchange Hole of the Uniform Electron Gas; C. Short-Range Correlation in the UEG: The Overhauser Model; D. An Approximation to the UEG's the Exchange-Correlation Hole: The Model of Gori-Giorgi and Perdew; IV. Approximations and Challenges in DFT; A. Jacob's Ladder; B. Challenges for DFT.

C. Systematic Errors in Exchange-Correlation FunctionalsIV…

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Subjects

Analyse fonctionnelle Density functionals Fonctionnelles densité Functional analysis Mathematics -- Functional Analysis

Writers

Roy, Amlan

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