Proceedings of MEST 2012: Exponential Type Orbitals for Molecular Electronic Structure Theory - 1st Edition - ISBN: 9780124115446, 9780124115590

Proceedings of MEST 2012: Exponential Type Orbitals for Molecular Electronic Structure Theory, Volume 67

1st Edition

Serial Volume Editors: Philip Hoggan
eBook ISBN: 9780124115590
Hardcover ISBN: 9780124115446
Imprint: Academic Press
Published Date: 13th December 2013
Page Count: 312
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Table of Contents

  • Preface
    • Reference
  • Part 1: Exponential Type Orbitals
  • Chapter 1. Fully Correlated Wavefunctions for Three- and Four-Body Systems
    • Abstract
    • 1 Introduction
    • 2 Wavefunctions
    • 3 Operators and matrix elements
    • 4 Wavefunction optimization
    • 5 Results: three-body problems
    • 6 Results: four-body problems
    • 7 Conclusion
    • Acknowledgments
    • References
  • Chapter 2. Electron and Electron-Pair Number and Momentum Densities for Low-Lying States of He, H–, and Li+
    • Abstract
    • 1 Introduction
    • 2 Explicitly Correlated Wave Functions
    • 3 Calculations
    • 4 Position-Space Densities
    • 5 Momentum-Space Densities
    • 6 Concluding Remarks
    • Acknowledgment
    • References
  • Chapter 3. A Basis Sets Composed of Only 1s Slater Orbitals and 1s Gaussian Orbitals to Perform Molecular Calculations, SCF-LCAO Approach
    • Abstract
    • 1 Introduction
    • 2 The model of a free atom in this context
    • 3 Examples of atomic models
    • 4 Examples of molecular calculations
    • 5 Concluding remarks
    • Acknowledgments
    • References
  • Chapter 4. On a Transformation for the Electrostatic Potential, Generated by the Product of Two 1s Slater Type Orbitals, Giving an Efficient Expression
    • Abstract
    • 1 Introduction
    • 2 Method
    • 3 Results
    • 4 Concluding remarks
    • Acknowledgments
    • References
  • Chapter 5. d-Dimensional Kepler–Coulomb Sturmians and Hyperspherical Harmonics as Complete Orthonormal Atomic and Molecular Orbitals
    • Abstract
    • 1 Introduction
    • 2 Sturmian basis functions in configuration space
    • 3 A momentum space perspective
    • 4 Applications to atomic and molecular problems
    • 5 Additional and concluding remarks
    • Acknowledgments
    • References
  • Chapter 6. Fast Electron Repulsion Integrals for Molecular Coulomb Sturmians
    • Abstract
    • 1 Introduction
    • 2 Theory
    • 3 Preliminary results
    • 4 Discussion
    • References
  • Chapter 7. Three-Body Coulomb Problems with Generalized Sturmian Functions
    • Abstract
    • 1 Introduction
    • 2 Generalized Sturmian Functions
    • 3 Three-Body Problems: Bound States
    • 4 Three-Body Problems: Scattering States
    • 5 Three-Body Scattering States: Applications
    • 6 Summary and Perspectives
    • Acknowledgments
    • References
  • Chapter 8. Further Improvements on ψ(α*)—ETOs with Hyperbolic Cosine Functions and Their Effectiveness in Atomic Calculations
    • Abstract
    • 1 Introduction
    • 2 General definitions and properties
    • 3 Computational method
    • 4 Numerical results and discussion
    • 6 Conclusion
    • Acknowledgment
    • References
  • Chapter 9. Reducing and Solving Electric Multipole Moment Integrals
    • Abstract
    • 1 Introduction
    • 2 Definitions
    • 3 Calculation of EMM Integrals with the Same Screening Parameters
    • 4 Summary and Conclusion
    • References
  • Chapter 10. Recurrence Relations for Radial Parts of STOs and Evaluation of Overlap Integrals via the Fourier Transform Methods
    • Abstract
    • 1 Introduction
    • 2 Evaluation of recurrence relations for radial part for FTSTOs
    • 3 Results and discussions
    • References
  • Chapter 11. On the β−-Decay in the 8Li and 9Li Atoms
    • Abstract
    • 1 Introduction
    • 2 Evaluation of the Final State Probabilities for the Bound States
    • 3 Electron Ionization During the Nuclear β-decay
    • 4 Bound State Wave Functions of the Three-Electron Atoms and Ions
    • 5 On the Double β Decay
    • 6 Conclusion
    • References
  • Index


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 Serial Volume Editors

Philip Hoggan Serial Volume Editor

Born 15.03.1961 in Aberystwyth, GB. French mother and Scottish father who were French literature specialists at the University. One sister. Schooled at Ardwyn Grammar which became Penglais Comprehensive in Aberystwyth. Admitted to Trinity College, Cambridge in 1978 to read Natural Sciences. Graduated in 1983 (MA). I had become interested in theoretical quantum chemistry. Leisure activities: Rugby, Theatre, Debate, Competitive Wine-tasting (Master of Wine). Obtained DPhil (in English) and DSc (Doctorat d’Etat-in French) doctorates by research after moving to the theoretical chemistry group in Nancy, France (1983). Began teaching in 1986. Moved to a permanent lecturer position in Caen in 1992. The stay in Nancy was devoted to methodology, including Green’s functions for electron transfer to metals from weakly interacting molecules. Caen explicitly involved catalysis. I became the first theoretician in a group, half of which worked closely with the petroleum industry and the half I was more directly associated with in Infra-red measurements to determine reaction intermediate structure. This was a very fruitful collaboration and by the time I was appointed to the chair of Theoretical Chemistry in Clermont (1998), two of my former students were able to take over the research and teaching. Presently, I am still in Clermont. In 2005, I moved to the Physics institute (Institut Pascal) to work on semi-conductor surfaces, in a set-up similar to that in Caen, with a majority of X-ray structure characterisation and some density functional theory and dynamics. The whole of 2003 and part of 2004 had been devoted to a visiting professor position in Tallahassee, Florida amid a very stimulating theoretical physics group. Since 2008, I have developed an expertise in Quantum Monte Carlo (QMC) simulations. The CNRS has supported this with a total of two full-time and one part time years of leave for research which lowed me to visit several QMC research teams, notably in Paris and Toulouse. This status includes 2017. I married a research biochemist from Clermont and we have two daughters.

Affiliations and Expertise

CNRS, University Blaise Pascal, France