Novel Electronic Structure Theory: General Innovations and Strongly Correlated Systems

<p>Section I: Molecular Electronic Structure Methodology and Reviews<br>1. Present Status of Selected Configuration Interaction with Truncation Energy Error<br>2. Recent Developments in Asymptotic Expansions from Numerical Analysis and Approximation Theory<br>3. The Kinetic Energy Pauli Enhancement Factor and Its Role in Determining the Shell Structure of Atoms and Molecules<br>4. On the Laguerre Representation of Coulomb Functions and the Relation to Orthogonal Polynomials<br>5. Numerical Hartree–Fock and Many-Body Calculations for Diatomic Molecules<br>6. Local Effective Hartree–Fock Potentials Obtained by the Depurated Inversion Method<br>7. 4-Center STO Interelectron Repulsion Integrals with Coulomb Sturmians<br>8. Recurrence Relations for Four-Electron Integrals Over Gaussian Basis Functions<br>9. Ab Initio Molecular Local Nuclear Magnetic Shielding Tensors</p> <p>Section II: Electron Correlation in Atomic Systems<br>10. Atomic Electronic Structure Computations with Hylleraas-CI Wave Functions<br>11. One-Particle Effective Potential for Helium Atom<br>12. Configuration Interaction Study of the 3P Ground State of the Carbon Atom</p> <p>Section III: Strong Correlation in Electronic Systems<br>13. Extension of the Configuration Interaction Monte Carlo Method to Atoms and Molecules<br>14. Time-Dependent Linear-Response Variational Monte Carlo<br>15. Quantum Monte Carlo Calculations for Industrial Catalysts: Accurately Evaluating the H2 Dissociation Reaction Barrier on Pt(111)<br>16. Density-Based Analysis of Spin-Resolved MP2 Method<br>17. Time-Dependent Configuration Interaction Using the Graphical Unitary Group Approach: Nonlinear Electric Properties<br>18. Hybrid Treatments Based on Determinant Seniority Numbers and Spatial Excitation Levels in the Configuration Interaction Framework<br>19. Potential Energy Curves for the LiK<SUP>+</SUP> and NaK<SUP>+</SUP> Molecular Ions with the Coupled Cluster Method</p>