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Electronic Density Functional Theory

Recent Progress and New Directions

  • John F. Dobson
  • Giovanni Vignale
  • Mukunda P. Das

Table of contents

  1. Front Matter
    Pages i-ix
  2. Introductory Material

    1. Front Matter
      Pages 1-1
    2. John F. Dobson, Mukunda P. Das
      Pages 3-18
    3. John P. Perdew, Matthias Ernzerhof
      Pages 31-41
    4. John F. Dobson
      Pages 43-53
  3. Invited Chapters on Groundstate Energy Functionals

    1. Front Matter
      Pages 55-55
    2. Kieron Burke, John P. Perdew, Matthias Ernzerhof
      Pages 57-68
    3. Andreas Savin, François Colonna, Jean-Marie Teuler
      Pages 69-80
    4. Kieron Burke, John P. Perdew, Yue Wang
      Pages 81-111
    5. Mel Levy, Stanislav Ivanov, Andeas Görling
      Pages 113-123
    6. Robert C. Morrison, Robert G. Parr
      Pages 125-131
    7. Leslie C. Wilson, Stanislav Ivanov
      Pages 133-147
    8. E. Engel, S. Keller, R. M. Dreizler
      Pages 149-163
  4. Invited Chapters on Excited States, Time-Dependent DFT and the Van der Waals Interaction

    1. Front Matter
      Pages 165-165
    2. C. J. Umrigar, A. Savin, Xavier Gonze
      Pages 167-176
    3. M. Petersilka, U. J. Gossmann, E. K. U. Gross
      Pages 177-197
    4. Ylva Andersson, Erika Hult, Henrik Rydberg, Peter Apell, Bengt I. Lundqvist, David C. Langreth
      Pages 243-260
    5. John F. Dobson, Bradley P. Dinte, Jun Wang
      Pages 261-284
  5. Invited Chapters on Special Systems

  6. Abstracts of Poster Presentations

    1. Front Matter
      Pages 379-379
    2. M. T. Michalewicz, D. A. Winkler, M. J. Brunger, I. E. McCarthy, W. von Niessen
      Pages 382-383
    3. A. Kheifets, M. Vos, E. Weigold, I. E. McCarthy
      Pages 385-386
  7. Back Matter
    Pages 387-395

About this book

Introduction

This book is an outcome of the International Workshop on Electronic Density Functional Theory, held at Griffith University in Brisbane, Australia, in July 1996. Density functional theory, standing as it does at the boundary between the disciplines of physics, chemistry, and materials science, is a great mixer. Invited experts from North America, Europe, and Australia mingled with students from several disciplines, rapidly taking up the informal style for which Australia is famous. A list of participants is given at the end of the book. Density functional theory (DFT) is a subtle approach to the very difficult problem of predicting the behavior of many interacting particles. A major application is the study of many-electron systems. This was the workshop theme, embracing inter alia computational chemistry and condensed matter physics. DFT circumvents the more conceptually straightforward (but more computationally intensive) approach in which one solves the many-body Schrodinger equation. It relies instead on rather delicate considerations involving the electron number density. For many years the pioneering work of Kohn and Sham (the Local Density Ap­ proximation of 1965 and immediate extensions) represented the state of the art in DFT. This approach was widely used for its appealing simplicity and computability, but gave rather modest accuracy. In the last few years there has been a renaissance of interest, quite largely due to the remarkable success of the new generation of gradient functionals whose initiators include invitees to the workshop (Perdew, Parr, Yang).

Keywords

Potential chemistry computational chemistry condensed matter condensed matter physics eigenvalue electron materials science

Editors and affiliations

  • John F. Dobson
    • 1
  • Giovanni Vignale
    • 2
  • Mukunda P. Das
    • 3
  1. 1.School of ScienceGriffith UniversityNathanAustralia
  2. 2.University of Missouri-ColumbiaColumbiaUSA
  3. 3.Department of Theoretical Physics, IASThe Australian National UniversityCanberraAustralia

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