Density Functional Methods in Chemistry

Paperback (Softcover reprint of the original 1st ed. 1991)
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Editorial Reviews

Predicting molecular structure and energy and explaining the nature of bonding are central goals in quantum chemistry. In this volume, based on a May 1990 workshop at the Ohio Supercomputer Center in Columbus, experts on the density functional (DF) method and its chemical applications demonstrate how their work contributes to these goals and how DF has come into its own as an advanced method of computational chemistry. Annotation c. Book News, Inc., Portland, OR (
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Product Details

  • ISBN-13: 9781461278092
  • Publisher: Springer New York
  • Publication date: 7/31/2012
  • Edition description: Softcover reprint of the original 1st ed. 1991
  • Edition number: 1
  • Pages: 443
  • Product dimensions: 6.14 (w) x 9.21 (h) x 0.94 (d)

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. Formic Acid: 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.

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