New Electron Correlation Methods and their Applications, and Use of Atomic Orbitals with Exponential Asymptotes

1st Edition, Volume 83 - September 28, 2021
Imprint: Academic Press
Editors: Monika Musial, Philip E. Hoggan
Language: English
Hardback ISBN:
9 7 8 - 0 - 1 2 - 8 2 3 5 4 6 - 1
eBook ISBN:
9 7 8 - 0 - 1 2 - 8 2 3 5 4 7 - 8

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… Read more

New Electron Correlation Methods and their Applications, and Use of Atomic Orbitals with Exponential Asymptotes

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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.

Cover image
Title page
Table of Contents
Copyright
Contributors
Preface
Acknowledgment
Chapter One: On interpretations of quantum mechanics and a novel nonrepresentational framework
Abstract
1: Introduction
2: Subjective and realist interpretations of quantum mechanics
3: A nonrepresentational framework for quantum mechanics
4: Discussion
References
Chapter Two: Molecular properties from the explicitly connected expressions of the response functions within the coupled-cluster theory
Abstract
1: Introduction
2: Explicitly connected expansion of an observable's average value
3: Time-independent coupled cluster theory of the polarization propagator
4: Quadratic response function
5: Summary
Acknowledgments
References
Chapter Three: Spin-adapted selected configuration interaction in a determinant basis
Abstract
1: Introduction
2: Many-particle basis representations
3: Algorithm
4: Numerical tests
5: Conclusion
Acknowledgments
References
Chapter Four: Principal domains in F12 explicitly correlated theory
Abstract
1: Introduction
2: Notation
3: MP2-F12 theory
4: PNOs and X-PNOs
5: OSVs and OSXs as pre-PNOs
6: PAOs and CA-PAOs
7: PAO and X-PAO principal domains
8: Numerical thresholds
9: Performance
10: Conclusions
References
Chapter Five: Ionization potentials and electron affinity of oganesson with relativistic coupled cluster method
Abstract
1: Introduction
2: Methods and computational details
3: Results and discussion
4: Conclusions
Acknowledgments
References
Chapter Six: Fock space coupled-cluster method for potential energy curves of KH and its cation
Abstract
1: Introduction
2: Computational details
3: Results and discussion
4: Conclusions
Acknowledgments
References
Chapter Seven: Anharmonic force field from coupled-cluster methods and accurate computation of infrared spectra
Abstract
1: Introduction
2: Theoretical approach
3: INFRARED software
4: Results and discussion
5: Conclusions
Supplementary material for this work is available to readers
Acknowledgments
References
Chapter Eight: Quantum Monte Carlo with ground-state input to investigate platinum-doped aluminum catalyst: H2 production from adsorbed CO
Abstract
1: Introduction
2: Methods
3: Results
4: Discussion
5: Conclusion
Acknowledgments
Appendix
References
Chapter Nine: High-precision Hy-CI and E-Hy-CI studies of atomic and molecular properties
Abstract
1: Introduction
2: High-precision methodology
3: The Hy-CI methodology
4: The Hy-CI atomic calculations
5: E-Hy-CI atomic calculations
6: Hy-CI molecular calculations
Acknowledgments
References
Chapter Ten: Are B functions with nonintegral orders a computationally useful basis set?
Abstract
1: Introduction
2: Early history of B functions
3: Addition theorems of reduced Bessel functions
4: Addition theorems of nonscalar B functions
5: Convolution-type integrals and Fourier transformation
6: Outlook
References
Chapter Eleven: Generalized Sturmian Functions in prolate spheroidal coordinates: Continuum states
Abstract
1: Introduction
2: Generalized Sturmian Functions method
3: Results
4: Summary
Acknowledgments
References
Chapter Twelve: Accurate Born-Oppenheimer potentials for excited Σ+ states of the hydrogen molecule
Abstract
1: Introduction
2: Method
3: Results and discussion
4: Conclusions
Supplementary material
Acknowledgments
References
Chapter Thirteen: Quantum mechanics/extremely localized molecular orbital embedding technique: Theoretical foundations and further validation
Abstract
1: Introduction
2: Theory
3: Computational details
4: Results and discussion
5: Conclusions and perspectives
Acknowledgments
References
Chapter Fourteen: Multicenter integrals involving complex Gaussian-type functions
Abstract
1: Introduction
2: Analytical evaluation of transition matrix elements
3: Numerical illustration
4: Conclusions
References
Chapter Fifteen: Time-dependent DFT calculations of the dipole moment and polarizability for excited states
Abstract
1: Introduction
2: Methodology
3: Results
4: Conclusions
Acknowledgments
References
Index

Monika Musial

Monika Musial graduated from the University of Silesia in Katowice (MSc in theoretical chemistry) in 1996. She received her Ph.D degree in 2002 (University of Silesia in Katowice) for the work on the development of new coupled cluster models including high-rank cluster operators. In the following years she spent some time in Quantum Theory Project (University of Florida, Gainesville) working as a postdoctoral associate in the research group of Professor Rodney J. Bartlett. In 2010 she made her habilitation (with distinction, Faculty of Chemistry, University of Warsaw) and later in 2014 she received a full professor position. In the following years she continued collaboration with prof. Bartlett as a visiting researcher/professor in Quantum Theory Project. She also made short term visits to the Institute for Nuclear Theory, University of Washington, Seattle, USA and Laboratoire de Chimie Quantique Universite Louis Pasteur, Strasbourg, France. Currently, she is a Professor of Chemistry in the Institute of Chemistry of the University of Silesia in Katowice. Her research interests are focused on the development of new computational methods within the framework of the coupled cluster theory. The new approaches are aimed at the accurate determination of energies and properties of ground and excited states. These tools are particularly useful in studies of potential energy curves and owing to that they can be used in the accurate description of a dissociation process. Such highly accurate methods are necessary in the studies of molecules in ultralow temperatures where the precise knowledge of interatomic interactions in the whole range of the distance between engaged atoms is required. She supervised several research projects focused on the development of new methods devoted to the theory of electron correlation (e.g., from National Science Centre in Poland). She organized international conferences: 15th Central European Symposium on Theoretical Chemistry held in Poland in September 2017; co-chaired (with Prof. Krzysztof Pachucki from University of Warsaw) Warsaw Molecular Electronic Structure Virtual Conference (September 2020). She is a member of Scientific Committee organizing Molecular Electronic Structure conferences. She was a supervisor for a number of Ph.D. thesis at the University of Silesia and she was a member/reviewer in several research funding committees.

Affiliations and expertise

University of Silesia in Katowice, Poland

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

Life Sciences

Physical Sciences & Engineering

Social Sciences & Humanities

Health