Proceedings of MEST 2012: Electronic Structure Methods with Applications to Experimental Chemistry
- 1st Edition, Volume 68 - January 17, 2014
- Author: Philip E. Hoggan
- Language: English
- Hardback ISBN:9 7 8 - 0 - 1 2 - 8 0 0 5 3 6 - 1
- eBook ISBN:9 7 8 - 0 - 1 2 - 8 0 0 6 6 3 - 4
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 mat… Read more
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.
- 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
Preface
Contributors
Part 1: Mathematical methods
Chapter 1. On the Convergence of the Interpenetrating Bipolar Expansion for the Coulomb Potential
Abstract
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
References
Chapter 2. Behavior Preserving Extension of Univariate and Bivariate Functions
Abstract
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
Acknowledgment
References
Chapter 3. Asymptotic Expansions of Barnett–Coulson–Löwdin Functions of High Order
Abstract
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
References
Chapter 4. Self-Consistent Field using Direct Inversion in Iterative Subspace Method and Quasi-Newton Vectors
Abstract
1 Introduction
2 Methods
3 Benchmarks and discussion
4 Conclusion
Acknowledgments
References
Part 2: Electron Correlation
Chapter 5. Relative Advantages of Quantum Monte Carlo Simulation for Changing Electron Correlation: CO Reactions on Copper and Platinum Catalysts
Abstract
1 Introduction
2 Setting up the model system
3 Trial wave function and choice of pseudo-potential
4 Finite size effects
5 Application
6 Techniques
7 Conclusions
Acknowledgments
References
Chapter 6. OEP Orbitals as a Reference for Ab Initio Many-Body Calculations
Abstract
1 Introduction
2 Theory
3 Computational details
4 Numerical results and discussion
5 Conclusion
Acknowledgments
References
Chapter 7. Density-Dependent Exchange–Correlation Potentials Derived From highly Accurate Ab initio Calculations
Abstract
1 Introduction
2 Theory
3 Analytical Construction of Density–Dependent Exchange and Exchange–Correlation Potentials
4 Practical Calculation Scheme
5 Computational Details
6 Results and Discussion
7 Final Remarks And Conclusions
Acknowledgment
References
Chapter 8. Potential Energy Curves via Double Ionization Potential Calculations: Example of HF Molecule
Abstract
1 Introduction
2 Synopsis of the theory
3 Results and discussion
4 Conclusions
Acknowledgment
References
Part 3: Electronic Structure theory Applied to Experimental Chemistry
Chapter 9. A Density Functional Theory Study of the Adsorption of 2-Cyclohexenone on Rh(111)
Abstract
1 Introduction
2 A brief overview of the computational apparatus
3 Conclusion
References
Chapter 10. The (SiH)3+ Quasi-Molecule in the Adiabatic Representation
Abstract
1 Introduction
2 Theoretical method
3 Electronic structure detail
4 Electronic structure results
5 Summary
Acknowledgments
References
Chapter 11. Systematic Study of the Electronic Properties and Trends in the LiX (X = Na, K, Rb, Cs and Fr) Molecules
Abstract
1 Introduction
2 Method of calculation
3 Results and discussion
4 Conclusion
Acknowledgments
References
Chapter 12. Isotopic Effects in the Li+–Li Collisions at Lower and Higher Temperatures
Abstract
1 Introduction
2 Theory
3 Interaction potentials
4 Elastic cross section
5 Results and discussion
6 Conclusion
Acknowledgments
References
Chapter 13. Theoretical Investigation of the Intramolecular H-Bonding on Tautomerism
Abstract
1 Introduction
2 Computational details
3 Results and discussion
4 Conclusion
Acknowledgments
References
Chapter 14. β-Cyclodextrin Interaction with Edaravone: Molecular Modeling Study
Abstract
1 Introduction
2 Computational details
3 Results and discussions
4 Conclusion
Acknowledgments
References
Chapter 15. Molecular Modeling Study of Neutral and Cationic Species of Ortho-Anisidine by β-Cyclodextrin
Abstract
1 Introduction
2 Calculation procedure
3 Results and discussions
4 Conclusion
Acknowledgments
References
Chapter 16. First-Principles Calculations of Electronic and Optical Properties of LiAlH4 in its Monoclinic and Tetragonal Phases
Abstract
1 Introduction
2 Computational DETAILS
3 Results and discussion
3.3 Optical properties
4 Conclusion
Acknowledgment
References
Index
- Edition: 1
- Volume: 68
- Published: January 17, 2014
- Language: English
PH
Philip E. Hoggan
Born in Aberystwyth, Wales and educated at Trinity College Cambridge, Philip Hoggan has always been French and British. After a mathematical chemistry background, he has studied a number of theoretical systems, with a DSc by research obtained in 1991 at Nancy, France on the way physical interaction between molecules and solid surfaces is a precursor to catalysis. This was treated entirely on the basis of Quantum Mechanics and applied, first to cis-trans butadiene isomerization on alumina and then a number of ‘organic’ reactions.
The first lectureship was at Caen, Normandy from 1992. This period led to some fundamental research of ab initio Slater electronic structure calculations for more than 3 atoms. The first related code STOP was published in February 1996 after much work by a postdoctoral fellow A. Bouferguène, now Professor at U Alberta. After continuing to study catalytic systems at Caen, from a theoretical viewpoint, Philip Hoggan was appointed to the Chair of Theoretical Chemistry in Clermont from May 1998. This is still essentially his teaching position, although research interests have switched to solid-state (surface) physics joining the Pascal Institute for physics in Clermont from 2005. This followed a visiting professor stay of 18 months at Tallahassee, Florida in Theoretical Physics.
Research emphasis has shifted from the STOP era (where the problem was solved by Coulomb Resolution in 2008) to Quantum Monte Carlo (QMC). The CNRS paid leave for a couple of years for Philip Hoggan to learn about this technique from Cyrus Umrigar, Julien Toulouse, Michel Caffarel and others. Of course, it eventually led to a project to calculate catalytic reactions on metal surfaces that was initiated by G-J Kroes (Leiden, NL) and his ERC in 2014. K Doblhoff-Dier arrived in Clermont for a ground-breaking research fellowship and each of us continues to produce very accurate work e.g. on hydrogen (production and dissociation on metals), as a clean fuel for renewable energy.
Now, in 2023 we enter the 400th anniversary of Blaise Pascal’s birth. He invented calculators, some of which are in the Clermont museum. It is wonderful to work in the institute that bears his name conducting QMC on catalytic hydrogen synthesis on super-calculators: the tools that trace their roots to his ‘Pascaline’.
Philip Hoggan is married and has twin daughters.
Affiliations and expertise
CNRS, University Blaise Pascal, FranceRead Proceedings of MEST 2012: Electronic Structure Methods with Applications to Experimental Chemistry on ScienceDirect