Density Functional Methods in Chemistry
Editat de Jan K. Labanowski, Jan W. Andzelmen Limba Engleză Paperback – 2 oct 2011
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Specificații
ISBN-13: 9781461278092
ISBN-10: 1461278090
Pagini: 464
Ilustrații: XV, 443 p.
Dimensiuni: 155 x 235 x 25 mm
Greutate: 0.7 kg
Ediția:Softcover reprint of the original 1st ed. 1991
Editura: Springer
Locul publicării:New York, NY, United States
ISBN-10: 1461278090
Pagini: 464
Ilustrații: XV, 443 p.
Dimensiuni: 155 x 235 x 25 mm
Greutate: 0.7 kg
Ediția:Softcover reprint of the original 1st ed. 1991
Editura: Springer
Locul publicării:New York, NY, United States
Public țintă
ResearchCuprins
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.