Proceedings of MEST 2012: Electronic Structure Methods with Applications to Experimental Chemistry, Volume 68

1st Edition

Authors: Philip Hoggan
Hardcover ISBN: 9780128005361
eBook ISBN: 9780128006634
Imprint: Academic Press
Published Date: 17th January 2014
Page Count: 336
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Table of Contents



Part 1: Mathematical methods

Chapter 1. On the Convergence of the Interpenetrating Bipolar Expansion for the Coulomb Potential


1 Introduction

2 Formulas for the bipolar expansion in the overlapping region

3 Numerical explorations

4 Laplace’s equation

5 Remark about computations

6 Concluding remarks


Chapter 2. Behavior Preserving Extension of Univariate and Bivariate Functions


1 Introduction

2 Univariate case—from a linear model to extension

3 Approximation and extension algorithms

4 The bivariate case—from a linear model to a smooth extension

5 Efficient approximation-extension using model-spline basis functions



Chapter 3. Asymptotic Expansions of Barnett–Coulson–Löwdin Functions of High Order


1 Introduction

2 Review of BCLFs

3 Asymptotics of BCLFs

4 Numerical computation of BCLFs

5 Computational details: scaled modified spherical Bessel functions and BCLFs

Appendix A. Asymptotic expansions for lν (Z), Kν (Z), and lν (Z) Kν(Z) as ν → ∞

Appendix B. Computation of scaled ln+1/2(X) and Kn+1/2(X)

Appendix C. Error analysis


Chapter 4. Self-Consistent Field using Direct Inversion in Iterative Subspace Method and Quasi-Newton Vectors


1 Introduction

2 Methods

3 Benchmarks and discussion

4 Conclusion



Part 2: Electron Correlation

Chapter 5. Relative Advantages of Quantum Monte Carlo Simulation for Changing Electron Correlation: CO Reactions on Copper


Advances in Quantum Chemistry presents surveys of current topics in this rapidly developing field that has emerged at the cross section of the historically established areas of mathematics, physics, chemistry, and biology. It features detailed reviews written by leading international researchers. This volume focuses on the theory of heavy ion physics in medicine.

Key Features

  • Advances in Quantum Chemistry presents surveys of current topics in this rapidly developing field and this volume focuses on the theory of heavy ion physics in medicine


Quantum chemists, physical chemists, physicists


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About the Authors

Philip Hoggan Author

Philip Hoggan is from Aberyswyth. He was admitted to Trinity College, Cambridge after the entrance exam in 1978. He graduated in 1983 in Natural Sciences (Theoretical chemistry) then went to France for a year’s post-graduate study but has not returned to live in the UK since. He was appointed lecturer at Caen in 1992 and researched with a catalysis CNRS team until 1998 when he was given a professorship in Clermont Ferrand. PH is also visiting professor of theoretical physics at FAMU, Tallahassee, Florida, which was cemented by stays totaling over a year in 2003 and 2004 as well as other shorter visits. Since then, research in France has been re-structured into large Institutes, so PH has been attached to a Surface Physics research team since 2005 in the large Physics institute called ‘Institut Pascal’ or UMR CNRS 6602. PH is married to a leading biochemist and they have twin daughters. Extra-curricular interests include rugby (PH played for 30 years starting age 11), theatre (PH acted, mostly whilst a student in English, French and Russian language productions) and archeology (mostly bronze-age in a broad sense).

Affiliations and Expertise

CNRS, University Blaise Pascal, France