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

Quantum mechanical calculations in physics, chemistry and biology are widely recognized as useful interpretative and predictive tools. Unfortunately, they are plagued by unfavorable convergence limitations due to the use of finite linear combinations of basis functions. With the current computer technologies, there is a possible way out to the situation by solving numerically the corresponding wave equations. The present interest and need for numerical determination of electronic structure of atoms, diatomic and poly atomic molecules led us to organize a NATO-ARW devoted to these questions. The aim of the meeting was to provide a review of the state of the art about techniques and applications. The organizing committee consisted of Drs. G. Berthier, P. Claverie, M. Defranceschi, J. Delhalle, H.J. Monkhorst and P. Pyykk6. It was a great sorrow for us to be informed in January 88 of the death of Professor P. Claverie who supported so enthusiastically the idea of having such a meeting organized. The NATO Advanced Research Worshop on : " Numerical Determination of the Electronic Structure of Atoms, Diatomic and Poly atomic Molecules" was held at Versailles (France) from April 17th till April 22th, 1988.

Table of Contents:
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.