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Novel Electronic Structure Theory: General Innovations and Strongly Correlated Systems

  • 1st Edition, Volume 76 - January 3, 2018
  • Latest edition
  • Editor: Philip E. Hoggan
  • Language: English

Novel Electronic Structure Theory: General Innovations and Strongly Correlated Systems, Volume 76, the latest release in the Advances in Quantum Chemistry series presents work an… Read more

Description

Novel Electronic Structure Theory: General Innovations and Strongly Correlated Systems, Volume 76, the latest release in the Advances in Quantum Chemistry series presents work and reviews of current work in quantum chemistry (molecules), but also includes scattering from atoms and solid state work of interest in physics. Topics covered in this release include the Present Status of Selected Configuration Interaction with Truncation Energy Error, Recent Developments in Asymptotic Expansions from Numerical Analysis and Approximation Theory, The kinetic energy Pauli enhancement factor and its role in determining the shell structure of atoms and molecules,

Numerical Hartree-Fock and Many-Body Calculations for Diatomic Molecules, and more.

Key features

  • Provides reports on current work in molecular and atomic quantum mechanics
  • Contains work reported by many of the best scientists in the field
  • Presents the latest release in the Advances in Quantum Chemistry series

Readership

Research students (PhD, Graduates), full-time researchers in academia and industry

Table of contents

Section I: Molecular Electronic Structure Methodology and Reviews

1. Present Status of Selected Configuration Interaction With Truncation Energy Error
Carlos F. Bunge

2. Recent Developments in Asymptotic Expansions From Numerical Analysis and Approximation Theory
Avram Sidi

3. The Kinetic Energy Pauli Enhancement Factor and Its Role in Determining the Shell Structure of Atoms and Molecules
Eduardo V. Ludeña, Darío Arroyo, Edison X. Salazar and Jorge Vallejo

4. On the Laguerre Representation of Coulomb Functions and the Relation to Orthogonal Polynomials
Jessica A. Del Punta, Gustavo Gasaneo and LorenzoU. Ancarani

5. Numerical Hartree–Fock and Many-Body Calculations for Diatomic Molecules
John C. Morrison and Jacek Kobus

6. Local Effective Hartree–Fock Potentials Obtained by the Depurated Inversion Method
Alejandra M.P. Mendez, Dario M. Mitnik and Jorge E. Miraglia

7. 4-Center STO Interelectron Repulsion Integrals With Coulomb Sturmians
James E. Avery and John S. Avery

8. Recurrence Relations for Four-Electron Integrals Over Gaussian Basis Functions
Giuseppe M. J. Barca and Pierre-François Loos

9. Ab Initio Molecular Local Nuclear Magnetic Shielding Tensors
Nabil Joudieh, Ali Bağcı and Philip E. Hoggan

Section II: Electron Correlation in Atomic Systems

10. Atomic Electronic Structure Computations With Hylleraas-CI Wave Functions
Frank E. Harris

11. One-Particle Effective Potential for Helium Atom
Daniel Gebremedhin and Charles Weatherford

12. Configuration Interaction Study of the 3P Ground State of the Carbon Atom
María B. Ruiz and Robert Troger

Section III: Strong Correlation in Electronic Systems

13. Extension of the Configuration Interaction Monte Carlo Method to Atoms and Molecules
Alessandro Roggero and Francesco Pederiva

14. Time-Dependent Linear-Response Variational Monte Carlo
Bastien Mussard, Emanuele Coccia, Roland Assaraf, Matthew Otten, Cyrus J. Umrigar and Julien Toulouse

15. Quantum Monte Carlo Calculations for Industrial Catalysts: Accurately Evaluating the H2 Dissociation Reaction Barrier on Pt(111)
Philip E. Hoggan

16. Density-Based Analysis of Spin-Resolved MP2 Method
Mateusz Witkowski, Szymon Smiga and Ireneusz Grabowski

17. Time-Dependent Configuration Interaction Using the Graphical Unitary Group Approach: Nonlinear Electric Properties
Patrick J. Lestrange, Mark R. Hoffmann and Xiaosong Li

18. Hybrid Treatments Based on Determinant Seniority Numbers and Spatial Excitation Levels in the Configuration Interaction Framework
Diego R. Alcoba, Alicia Torre, Luis Lain, Ofelia B. Oña, Gustavo E. Massaccesi and Pablo Capuzzi

19. Potential Energy Curves for the LiK+ and NaK+ Molecular Ions With the Coupled Cluster Method
Monika Musiał, Anna Bewicz, Patrycja Skupin and Stanisław A. Kucharski

Product details

  • Edition: 1
  • Latest edition
  • Volume: 76
  • Published: January 3, 2018
  • Language: English

About the editor

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, France

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