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

Author: Mireille Defranceschi; Joseph Delhalle
Publisher: Dordrecht : Springer Netherlands, 1989.
Series: NATO ASI series., Series C,, Mathematical and physical sciences ;, 271.
Edition/Format:   eBook : Bibliographic data : EnglishView all editions and formats
Summary:
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  Read more...
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Details

Genre/Form: Electronic books
Additional Physical Format: Printed edition:
Material Type: Bibliographic data, Internet resource
Document Type: Internet Resource, Computer File
All Authors / Contributors: Mireille Defranceschi; Joseph Delhalle
ISBN: 9789400923294 9400923295 9789401075473 9401075476
OCLC Number: 840304891
Description: 1 online resource (380 pages).
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 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.
Series Title: NATO ASI series., Series C,, Mathematical and physical sciences ;, 271.
Other Titles: Proceedings of the NATO Advanced Research Workshop, Versailles, France, April 17-22, 1988
Responsibility: edited by Mireille Defranceschi, Joseph Delhalle.

Abstract:

Proceedings of the NATO Advanced Research Workshop, Versailles, France, April 17-22, 1988  Read more...

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