Novel Electronic Structure Theory: General Innovations and Strongly Correlated Systems

Novel Electronic Structure Theory: General Innovations and Strongly Correlated Systems, Volume 76, the latest release in the Advances in Quantum Chemistry series presents work and reviews of current work in quantum chemistry (molecules), but also includes scattering from atoms and solid state work of interest in physics. Topics covered in this release include the Present Status of Selected Configuration Interaction with Truncation Energy Error, Recent Developments in Asymptotic Expansions from Numerical Analysis and Approximation Theory, The kinetic energy Pauli enhancement factor and its role in determining the shell structure of atoms and molecules,

Numerical Hartree-Fock and Many-Body Calculations for Diatomic Molecules, and more.

Section I: Molecular Electronic Structure Methodology and Reviews 1. Present Status of Selected Configuration Interaction with Truncation Energy Error 2. Recent Developments in Asymptotic Expansions from Numerical Analysis and Approximation Theory 3. The Kinetic Energy Pauli Enhancement Factor and Its Role in Determining the Shell Structure of Atoms and Molecules 4. On the Laguerre Representation of Coulomb Functions and the Relation to Orthogonal Polynomials 5. Numerical Hartree–Fock and Many-Body Calculations for Diatomic Molecules 6. Local Effective Hartree–Fock Potentials Obtained by the Depurated Inversion Method 7. 4-Center STO Interelectron Repulsion Integrals with Coulomb Sturmians 8. Recurrence Relations for Four-Electron Integrals Over Gaussian Basis Functions 9. Ab Initio Molecular Local Nuclear Magnetic Shielding Tensors

Section II: Electron Correlation in Atomic Systems 10. Atomic Electronic Structure Computations with Hylleraas-CI Wave Functions 11. One-Particle Effective Potential for Helium Atom 12. Configuration Interaction Study of the 3P Ground State of the Carbon Atom

Section III: Strong Correlation in Electronic Systems 13. Extension of the Configuration Interaction Monte Carlo Method to Atoms and Molecules 14. Time-Dependent Linear-Response Variational Monte Carlo 15. Quantum Monte Carlo Calculations for Industrial Catalysts: Accurately Evaluating the H2 Dissociation Reaction Barrier on Pt(111) 16. Density-Based Analysis of Spin-Resolved MP2 Method 17. Time-Dependent Configuration Interaction Using the Graphical Unitary Group Approach: Nonlinear Electric Properties 18. Hybrid Treatments Based on Determinant Seniority Numbers and Spatial Excitation Levels in the Configuration Interaction Framework 19. Potential Energy Curves for the LiK⁺ and NaK⁺ Molecular Ions with the Coupled Cluster Method