Computational Methods for Large Molecules and Localized States in Solids: Proceedings of a Symposium, Held May 15–17, 1972, at the IBM Research Laboratory, San Jose, California: The IBM Research Symposia Series
Editat de F. Hermanen Limba Engleză Paperback – aug 2012
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Specificații
ISBN-13: 9781468420159
ISBN-10: 1468420151
Pagini: 412
Ilustrații: XII, 396 p. 3 illus.
Dimensiuni: 178 x 254 x 22 mm
Greutate: 0.71 kg
Ediția:Softcover reprint of the original 1st ed. 1973
Editura: Springer Us
Colecția Springer
Seria The IBM Research Symposia Series
Locul publicării:New York, NY, United States
ISBN-10: 1468420151
Pagini: 412
Ilustrații: XII, 396 p. 3 illus.
Dimensiuni: 178 x 254 x 22 mm
Greutate: 0.71 kg
Ediția:Softcover reprint of the original 1st ed. 1973
Editura: Springer Us
Colecția Springer
Seria The IBM Research Symposia Series
Locul publicării:New York, NY, United States
Public țintă
ResearchCuprins
Welcoming Remarks.- 1. Scientific Challenges I.- Introductory Remarks.- Quantum Chemistry. Theory of Geometries and Energies of Small Molecules.- Organic Transition States.- Solid State Concepts in Radiation Chemistry and Biology.- Molecular Modeling by Computer.- 2. Scientific Challenges II.- Introductory Remarks.- Structural Characteristics and Electronic States of Hemoglobin.- Molecular Theory of Nucleation.- 3. Computational Methods I.- Approximations for Large-Molecule Calculations.- AB Initio Computation of Molecular Structures Through Configuration Interaction.- Approximate Methods in Quantum Chemistry.- LCAO-MO Cluster Model for Localized States in Covalent Solids.- Description of Molecules in Terms of Localized Orbitals.- 4. Computational Methods II.- Introductory Remarks.- The SCF-X? Scattered-Wave Method.- The Orbital Correction Method.- Panel Discussion on Computational Methods.- AB Initio SCF Calculations of the Carbazole and 2,4,7-Trinitro-9-Fluorenone (TNF) Molecules.- 5. Localized States and Disordered Solids I.- Surface States and Leed.- Wannier Functions.- Developments in Localized Pseudopotential Methods.- Localized Defects in Semiconductors.- Transmission of Electrons Through a Disordered Array of Potentials.- 6. Localized States and Disordered Solids II.- Introductory Remarks.- Electronic Structure of Amorphous Semiconductors.- Some Polytypes of Germanium and a Tight Binding Model for the Electronic Structure of Amorphous Solids.- Coexistence of Localized and Extended States?.- Cluster Scattering in Amorphous Semiconductors and Liquid Metals.- Properties of Localized States in Disordered Materials.- 7. Banquet Speech.- Are There Cults of Theoreticians?.- 8. Symposium Summary.- Summary and Concluding Remarks.- List of Contributors.