Density Functional Methods in Chemistry

1. Front Matter

   Pages i-xv

   PDF

2. Introduction

   • Brett I. Dunlap

   Pages 1-6

3. Density Functional Theory for Solids, Surfaces, and Molecules: From Energy Bands to Molecular Bonds

   • Erich Wimmer

   Pages 7-31

4. Benchmark and Testing of the Local Density Functional Method for Molecular Systems

   • David A. Dixon, Jan Andzelm, George Fitzgerald, Erich Wimmer, Paul Jasien

   Pages 33-48

5. Symmetry and Local Potential Methods

   • Brett I. Dunlap

   Pages 49-60

6. Local Density DMOL Studies of Noble and Alkali Metal Adsorption on the Silicon Surface

   • A. J. Freeman, S. Tang, S. H. Chou, Ye Ling, B. Delley

   Pages 61-75

7. Gaussian-based Density Functional Methodology, Software, and Applications

   • Dennis R. Salahub, René Fournier, Piotr Młynarski, Imre Papai, Alain St-Amant, Jiro Ushio

   Pages 77-100

8. DMol Methodology and Applications

   • B. Delley

   Pages 101-107

9. Local Density Functional Approaches to Spin Coupling in Transition Metal Clusters

   • Louis Noodleman, David A. Case, Evert Jan Baerends

   Pages 109-123

10. Local-Density Functional Electronic Structure of Helical Chain Polymers

    • J. W. Mintmire

    Pages 125-137

11. Density Functional Theory as a Practical Tool in Organometallic Energetics and Dynamics

    • Tom Ziegler, Vincenzo Tschinke

    Pages 139-154

12. DGauss: Density Functional — Gaussian Approach. Implementation and Applications

    • J. Andzelm

    Pages 155-174

13. Nonlocal Correlation Energy Functionals and Coupling Constant Integration

    • Mel Levy

    Pages 175-193

14. A Simplified Self-Interaction Correction Method for Covalently Bonded Solids: Application to trans-Polyacetylene

    • Joseph G. Harrison

    Pages 195-211

15. Correlation Contributions from Density Functionals

    • Andreas Savin

    Pages 213-230

16. Accurate Intramolecular Forces Within Gaussian Orbital Local-Density Framework: Progress Towards Real Dynamics

    • Mark R. Pederson, Koblar A. Jackson

    Pages 231-245

17. Relativistic DV-Xα Studies of Three-Coordinate Actinide Complexes

    • William F. Schneider, Richard J. Strittmatter, Bruce E. Bursten, Donald E. Ellis

    Pages 247-260

18. Local Density Functional Calculations on Metathesis Reaction Precursors

    • Dennis J. Caldwell, Patrick K. Redington

    Pages 261-283

19. An Algorithm in Direct Space for the Local Electronic Structure of Ferromagnetic Phases: Co(bcc) and Ni(fcc)

    • Miguel Castro, Fernando Estrada, Vicente Soria

    Pages 285-291

20. Structural Phase Transitions in Cesium Halides

    • Andrés Cedillo, Alberto Vela, José Gázquez

    Pages 293-306

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.

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

• Ohio Supercomputer Center, Columbus, USA

  Jan K. Labanowski

• Industry, Science, and Technology Department, Cray Research, Inc., Eagan, USA

  Jan W. Andzelm

Policies and ethics