Novel Electronic Structure Theory: General Innovations and Strongly Correlated Systems

This volume of Advances in Quantum Chemistry presents work and reviews of current work in quantum chemistry (molecules) but includes scattering from atoms and solid state work of interest in physics. Some methods are of interest in applied mathematics. Presents reports on current work in molecular and atomic quantum mechanicsContains work reported by many of the best scientists in the field INDICE: 1. Present Status of Selected Configuration Interaction with Truncation Energy Error Carlos F. Bunge 2. Recent Developments in Asymptotic Expansions from Numerical Analysis and Approximation Theory Avram Sidi 3. The kinetic energy Pauli enhancement factor and its role in determining the shell structure of atoms and molecules Eduardo Ludena 4. On the Laguerre representation of Coulomb functions and the relation to orthogonal polynomials Lorenzo Ugo Ancarani 5. Numerical Hartree-Fock and Many-Body Calculations for Diatomic Molecules John C. Morrison 6. Local effective Hartree-Fock potentials obtained by the Depurated Inversion Method Dario Mitnik 7. 4-center STO Interelectron Repulsion Integrals with Coulomb Sturmians James Emil Avery and John Avery 8. Recurrence relations for four-electron integrals over Gaussian basis functions Pierre-Francois Loos 9. Ab Initio molecular local nuclear magnetic shielding tensors Philip Hoggan 10. Atomic Electronic Structure Computations with Hylleraas-CI Wave Functions Frank E. Harris 11. One--particle Effective Potential for Helium Atom Charles Albert Weatherford 12. Configuration Interaction study of the 3P ground State of the Carbon Atom Maria Belen Ruiz 13. Extension of the Confguration Interaction Monte Carlo method to atoms and molecules Francesco Pederiva 14. Time-dependent linear-response variational Monte Carlo Emanuele Coccia 15. Quantum Monte Carlo calculations for industrial catalysts. Accurately evaluating the hydrogen dissociation reaction barrier on Pt(111) Philip Hoggan 16. Density based analysis of Spin-Resolved MP2 method Szymon Filip Smiga 17. Time-dependent Configuration Interaction using the Graphical Unitary Group Approach: Nonlinear Electric Properties Xiaosong Li 18. Hybrid Treatments Based on Determinant Seniority Numbers and Spatial Excitation Levels in the Configuration Interaction Framework Diego Ricardo Alcoba 19. Potential energy curves for the KLi+ and NaK+ molecular ions with the coupled cluster method Monika Musial

• ISBN: 978-0-12-813002-5
• Editorial: Academic Press
• Encuadernacion: Cartoné
• Páginas: 312
• Fecha Publicación: 01/03/2018
• Nº Volúmenes: 1
• Idioma: Inglés