Novel Electronic Structure Theory: General Innovations and Strongly Correlated Systems - 1st Edition - ISBN: 9780128130025

Novel Electronic Structure Theory: General Innovations and Strongly Correlated Systems, Volume 76

1st Edition

Serial Volume Editors: Philip Hoggan
Hardcover ISBN: 9780128130025
Imprint: Academic Press
Published Date: 1st March 2018
Page Count: 312
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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 


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


Details

No. of pages:
312
Language:
English
Copyright:
© Academic Press 2018
Published:
Imprint:
Academic Press
Hardcover ISBN:
9780128130025

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