Novel Electronic Structure Theory: General Innovations and Strongly Correlated Systems

Novel Electronic Structure Theory: General Innovations and Strongly Correlated Systems

1st Edition - January 3, 2018

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  • Editor: Philip Hoggan
  • Hardcover ISBN: 9780128130025
  • eBook ISBN: 9780128130032

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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

  • No. of pages: 374
  • Language: English
  • Copyright: © Academic Press 2018
  • Published: January 3, 2018
  • Imprint: Academic Press
  • Hardcover ISBN: 9780128130025
  • eBook ISBN: 9780128130032

About the Serial Volume Editor

Philip Hoggan

Philip Hoggan
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

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