The Unitary Group for the Evaluation of Electronic Energy Matrix Elements: Unitary Group Workshop 1979: Lecture Notes in Chemistry, cartea 22
Editat de Jürgen Hinzeen Limba Engleză Paperback – feb 1981
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Specificații
ISBN-13: 9783540102878
ISBN-10: 3540102876
Pagini: 384
Ilustrații: VI, 376 p.
Dimensiuni: 155 x 235 x 20 mm
Greutate: 0.54 kg
Editura: Springer Berlin, Heidelberg
Colecția Springer
Seria Lecture Notes in Chemistry
Locul publicării:Berlin, Heidelberg, Germany
ISBN-10: 3540102876
Pagini: 384
Ilustrații: VI, 376 p.
Dimensiuni: 155 x 235 x 20 mm
Greutate: 0.54 kg
Editura: Springer Berlin, Heidelberg
Colecția Springer
Seria Lecture Notes in Chemistry
Locul publicării:Berlin, Heidelberg, Germany
Public țintă
ResearchCuprins
1. Unitary Group Approach to Many-Electron Correlation Problem.- 2. The Graphical Unitary Group Approach and its Application to Direct Configuration Interaction Calculations.- 3. A Harmonic Level Approach to Unitary Group Methods in CI and Perturbation Theory Calculations.- 4. Many-Body Correlations Using Unitary Groups l.- 5. Factorization of the Direct CI Coupling Coefficients into Internal and External Parts.- 6. Multiconfiguration Self-Consistent-Field Wavefuntion for Excited States.- 7. Minicomputer Implementation of the Vector Coupling Approach to the Calculation of Unitary Group Generator Matrix Elements.- 8. New Directions for the Loop-Driven Graphical Unitary Group Approach: Analytic Gradients and an MCSCF Procedure.- 9. The Occupation-Branching-Number Representation.- 10. Review of Vector Coupling Methods in the Unitary Group Approach to Many-Electron Problems.- 11. Symmetric Group Graphical Approach to the Configuration Interaction Method.- 12. Orbital Description of Unitary Group Basis.- 13. On the Relation Between the Unitary Group Approach and the Conventional Approaches to the Correlation Problem.- 14. Unitary Bases for X-Ray Photoelectron Spectroscopy.- 15. Broken Unitary Tableaus, Itinerant Nuclear Spins, and Spontaneous Molecular Symmetry Collapse.- 16. CI-Energy Expressions in Terms of the Reduced Density Matrix Elements of a General Reference.- 17. The Unitary Group Formulation of Quantum Chemistry: Generator States.- 18. The Unitary Group Approach to Bonded Functions.