Numerical Determination of the Electronic Structure of Atoms, Diatomic and Polyatomic Molecules

Main Lectures.- Basic Mathematical Properties of Electronic Wave Functions in Configuration Space.- Basic Mathematical Properties of Electronic Wave Functions in Momentum Space.- The Analytical Structure of Atomic and Molecular Wavefunctions and its Impact on the Rate of Convergence of Variational Calculations.- Stochastic Methods in Quantum Mechanic.- Computational Strategies and New Applications in Green’s Function Monte Carlo.- Numerical Determination of non-Relativistic and Relativistic Pair Correlation.- Fully Numerical Calculations for Diatomic Systems.- Very Accurate Calculations for Diatomic, Neutral and Anionic Systems with Numerical Orbitals.- The Development of an Efficient Numerical Orbital Algorithm for Polyatomic Systems: A Review of the Various Options.- Electronic Structure Theory in Momentum Space.- Short Contributions.- Should Numerical Orbital Calculations be done with Basis Sets?.- Quantum Chemistry by Random Walk: High Accuracy for Large Molecules.- Prolate Spheroidal Wavefunctions.- Error Estimate in Variational Calculations of Eigenvalues and Eigenvectors.- A Momentum Space Approach to Improve ab initio Hartree-Fock Results Based on the LCAO-GTF Approximation.- Isotope Shift MCHF Calculations in Strontium.- Finite Element Method for the Accurate Solution of Diatomic Molecules.- Momentum Space Coordinate Transformations and their use in Numerical Orbital Calculations.- Møller-Plesset Calculations with Explicitly Correlated Wave Functions.- On the Coulomb Sturmian Basis.- An Analytical L2 Method for Continuum and Autoionizing States.- Application of the Two-dimensional Fully-Numerical RHF Method to Open-Shell Hydrides.- Interpolation of Numerical Orbitals in Momentum Space.- On the Accuracy of the Algebraic Approximation in RelativisticElectronic Structure Calculations.- Numerical MCSCF in One and Two Dimensions.- Numerical Methods for Calculating Multicenter Integrals for Arbitrary Orbitals.- Nonlinear Sequence Transformations for the Efficient Evaluation of Auxiliary Functions for GTO Molecular Integrals.- Concluding Remarks.- List of Participants.