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

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Product Details

  • ISBN-13: 9789401075473
  • Publisher: Springer Netherlands
  • Publication date: 12/31/2013
  • Series: Nato Science Series C: (closed), #271
  • Edition description: Softcover reprint of the original 1st ed. 1989
  • Pages: 360
  • Product dimensions: 6.14 (w) x 9.21 (h) x 0.78 (d)

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.- Shastic 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 Relativistic Electronic 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.
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