State of The Art of Molecular Electronic Structure Computations: Correlation Methods, Basis Sets and More - 1st Edition - ISBN: 9780128161746

State of The Art of Molecular Electronic Structure Computations: Correlation Methods, Basis Sets and More, Volume 79

1st Edition

Serial Volume Editors: Philip Hoggan Lorenzo Ugo Ancarani
Hardcover ISBN: 9780128161746
Imprint: Academic Press
Published Date: 1st September 2019
Page Count: 312
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Table of Contents

1. Computing accurate molecular properties in real space using Multiresolution Analysis
Florian Bischoff
2. Self-consistent electron-nucleus cusp correction for molecular orbitals
Pierre-Francois Loos
3. Correlated methods for computational spectroscopy
Sonia Coriani
4. Normalizing Cluster Wavefunctions in the Interstitial Region
Daniel Gebremedhin
5. Advances in Natural orbital functional theory
Mario Piris
6. Potential energy curves for the NaH molecule and its cation with the Fock space coupled cluster method
Monika Musial
7. Non-orthogonal Configuration Interaction for the Calculation of Electronic Couplings in Singlet Fission Process
Shirin Faraji
8. Self-diagnosis of detachment/attachment population analysis for the assessment of electronic transitions quantum-topological metrics
Thibaud Etienne
9. Unified Construction of Fermi, Pauli, and Exchange-Correlation Potentials
Viktor N. Staroverov
10. The Jacobi ladder: Kepler-Coulomb orbitals and orthogonal complete polynomial sets
Vincenzo Aquilanti
11. Configuration-Interaction study of the 3P ground state of the negative boron ion
Maria Belen Ruiz
12. Survey of Computational Methods for Atomic Calculations with Correlated Wave Functions
Frank E. Harris
13. Dynamic electric dipole polarizability of the hydrogen molecule
Magdalena Zientkiewicz
14. Probing Electronic Structure Methods with Instantons
Danilo Calderini
15. Collision processes in atoms and molecules using effective potentials
Alejandra M.P. Mendez
16. Two dimensional Sturmian basis set for bound state calculations
Juan Martín Randazzo
17. Rate-limiting step of a catalysed CO reaction on Pt (111) investigated by Quantum Monte Carlo
Philip Hoggan
18. Stability after confinement of the H atom
Antonio Sarsa


Advances in Quantum Chemistry presents surveys of current topics in this rapidly developing field one 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. In this volume the readers are presented with an exciting combination of themes.

Key Features

  • 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
  • Features detailed reviews written by leading international researchers


Quantum chemists, physical chemists, physicists


No. of pages:
© Academic Press 2019
Academic Press
Hardcover ISBN:

Ratings and Reviews

About the Serial Volume Editors

Philip Hoggan

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

Lorenzo Ugo Ancarani Serial Volume Editor

Lorenzo Ugo Ancarani is at Université de Lorraine, Metz, France

Affiliations and Expertise

Universite de Lorraine, Metz, France