Numerical determination of the electronic structure of atoms, diatomic and polyatomic molecules

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