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Density Functional Methods in Chemistry

  • Jan K. Labanowski
  • Jan W. Andzelm

Table of contents

  1. Front Matter
    Pages i-xv
  2. Brett I. Dunlap
    Pages 1-6
  3. David A. Dixon, Jan Andzelm, George Fitzgerald, Erich Wimmer, Paul Jasien
    Pages 33-48
  4. Brett I. Dunlap
    Pages 49-60
  5. A. J. Freeman, S. Tang, S. H. Chou, Ye Ling, B. Delley
    Pages 61-75
  6. Dennis R. Salahub, René Fournier, Piotr Młynarski, Imre Papai, Alain St-Amant, Jiro Ushio
    Pages 77-100
  7. B. Delley
    Pages 101-107
  8. Louis Noodleman, David A. Case, Evert Jan Baerends
    Pages 109-123
  9. William F. Schneider, Richard J. Strittmatter, Bruce E. Bursten, Donald E. Ellis
    Pages 247-260
  10. Dennis J. Caldwell, Patrick K. Redington
    Pages 261-283
  11. Andrés Cedillo, Alberto Vela, José Gázquez
    Pages 293-306
  12. Ronald A. Hill, Jan K. Labanowski, David J. Heisterberg, Duane D. Miller
    Pages 357-372
  13. A. Pisanty, C. Amador, M. A. Martínez-Carrillo
    Pages 401-410
  14. Patrick K. Redington, Jan W. Andzelm
    Pages 411-418
  15. J. M. Seminario, M. Grodzicki, P. Politzer
    Pages 419-425
  16. D.-R. Su
    Pages 427-435

About this book

Introduction

Predicting molecular structure and energy and explaining the nature of bonding are central goals in quantum chemistry. With this book, the editors assert that the density functional (DF) method satisfies these goals and has come into its own as an advanced method of computational chemistry. The wealth of applications presented in the book, ranging from solid state sys­ tems and polymers to organic and organo-metallic molecules, metallic clus­ ters, and biological complexes, prove that DF is becoming a widely used computational tool in chemistry. Progress in the methodology and its imple­ mentation documented by the contributions in this book demonstrate that DF calculations are both accurate and efficient. In fact, the results of DF calculations may pleasantly surprise many chem­ ists. Even the simplest approximation of DF, the local spin density method (LSD), yields molecular structures typical of ab initio correlated methods. The next level of theory, the nonlocal spin density method, predicts the energies of molecular processes within a few kcallmol or less. Like the Hartree-Fock (HF) and configuration interaction (CI) methods, the DF method is based only on fundamental physical constants. Therefore, it does not require semiempirical parameters and can be applied to any molecular system and to metallic phases. However, DF's greatest advantage is that it can be applied to much larger systems than those approachable by tradition­ al ab initio methods, especially when compared with correlated ab initio methods.

Keywords

adsorption algorithms bonding chemical reaction chemistry computational chemistry geometry metals quantum chemistry structure

Editors and affiliations

  • Jan K. Labanowski
    • 1
  • Jan W. Andzelm
    • 2
  1. 1.Ohio Supercomputer CenterColumbusUSA
  2. 2.Industry, Science, and Technology DepartmentCray Research, Inc.EaganUSA

Bibliographic information