Density Functional Methods in Chemistry

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.

Table of Contents:
1. Introduction.- 2. Density Functional Theory for Solids, Surfaces, and Molecules: From Energy Bands to Molecular Bonds.- 3. Benchmark and Testing of the Local Density Functional Method for Molecular Systems.- 4. Symmetry and Local Potential Methods.- 5. Local Density DMol Studies of Noble and Alkali Metal Adsorption on the Silicon Surface.- 6. Gaussian-based Density Functional Methodology, Software, and Applications.- 7. DMol Methodology and Applications.- 8. Local Density Functional Approaches to Spin Coupling in Transition Metal Clusters.- 9. Local-Density Functional Electronic Structure of Helical Chain Polymers.- 10. Density Functional Theory as a Practical Tool in Organometallic Energetics and Dynamics.- 11. DGauss: Density Functional — Gaussian Approach. Implementation and Applications.- 12. Nonlocal Correlation Energy Functionals and Coupling Constant Integration.- 13. A Simplified Self-Interaction Correction Method for Covalently Bonded Solids: Application to trans-Polyacetylene.- 14. Correlation Contributions from Density Functionals.- 15. Accurate Intramolecular Forces Within Gaussian Orbital Local-Density Framework: Progress Towards Real Dynamics.- 16. Relativistic DV-X? Studies of Three-Coordinate Actinide Complexes.- 17. Local Density Functional Calculations on Metathesis Reaction Precursors.- 18. An Algorithm in Direct Space for the Local Electronic Structure of Ferromagnetic Phases: Co(bcc) and Ni(fcc).- 19. Structural Phase Transitions in Cesium Halides.- 20. Overview of the Degeneracy-Dependent Self-Interaction Correction (D-SIC).- 21. Correlation Effects on Ionization Energies. A Comparison of Ab Initio and LDA Results.- 22. Improved Variational Calculations with Atomic Energy Functionals Using an Additional Restriction on the Density.- 23. FormicAcid: Methylamine Complex Studied by the Hartree-Fock and Density Functional Approaches.- 24. Electronic and Atomic Structure of NanZn Clusters in the Spherically Averaged Pseudopotential Model.- 25. Nucleophilic Attacks on Maleic Anhydride: A Density Functional Theory Approach.- 26. “Poor-Man’s Self-Consistency”.- 27. Density Functional Calculations on Nitro Compounds (Geometries).- 28. Application of Local Density Functional Theory to the Study of Chemical Reactions.- 29. Pauli Principle for Heliumlike Atoms.- 30. List of Workshop Participants.