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Advances in Quantum Chemistry
- 1st Edition, Volume 86 - October 21, 2022
- Editors: Erkki J. Brändas, Rodney J. Bartlett
- Language: English
- Hardback ISBN:9 7 8 - 0 - 4 4 3 - 1 8 6 6 5 - 3
- eBook ISBN:9 7 8 - 0 - 4 4 3 - 1 8 6 6 6 - 0
Advances in Quantum Chemistry, Volume 86 highlights new advances in the field, with this new volume presenting topics covering Can orbital basis sets compete with explicitl… Read more
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Request a sales quoteAdvances in Quantum Chemistry, Volume 86 highlights new advances in the field, with this new volume presenting topics covering Can orbital basis sets compete with explicitly correlated ones for few-electron systems?, Converging high-level equation-of-motion coupled-cluster energetics with the help of Monte Carlo and selected configuration interaction, Coupled cluster downfolding techniques: a review of existing applications in classical and quantum computing for chemical systems, Multi-reference methods for the description of dynamic and nondynamic electron correlation effects in atoms and molecules, Exploring the attosecond laser-driven electron dynamics in the hydrogen molecule with different TD-CI approaches, and much more.
Additional sections cover Molecular systems in spatial confinement: variation of linear and nonlinear electrical response of molecules in the bond dissociation processes, Relativistic Infinite-order two-component methods for heavy elements, Second quantized approach to exchange energy revised – beyond the S^2 approximation, Calculating atomic states without the Born-Oppenheimer approximation, Convergence of the Correlated Optimized Effective Potential Method, and more.
- Provides the authority and expertise of leading contributors from an international board of authors
- Presents the latest release in Advances in Quantum Chemistry serials
- Updated release includes the latest information on this timely topic
Quantum chemists who seek to learn more about quantum computing and quantum computing researchers who would like to explore applications in quantum chemistry
- Cover image
- Title page
- Table of Contents
- Copyright
- Contributors
- Preface
- Chapter One: Elastic scattering of electrons and positrons from alkali atoms
- Abstract
- 1: Introduction
- 2: Theory
- 3: Potential details and numerics
- 4: Differential cross sections and Sherman function: Angular distribution
- 5: Combined OPM and NSA theory: Energy distribution
- 6: Critical minima and maximum spin polarization
- 7: Comparison of the alkali atoms’ results
- 8: Integrated elastic and total cross sections
- 9: Conclusion
- Reference
- Chapter Two: NMR spectroscopy at high magnetic fields: Derivative reconstructions of components from envelopes using encoded time signals
- Abstract
- 1: Introduction
- 2: Theory
- 3: Results and discussion
- 4: Conclusion
- References
- Chapter Three: Distorted wave theories with correct boundary conditions for double charge exchange in ion-atom collisions at intermediate and high energies
- Abstract
- 1: Introduction
- 2: Quantum-mechanical theory with and without distorted waves
- 3: Convergence issues with the Born series for rearrangement collisions
- 4: Results
- 5: Discussion and conclusions
- References
- Chapter Four: Quantum Darwinism and entropy
- Abstract
- 1: Introduction
- 2: Quantum theory for open systems
- 3: Evolution and quantum theory
- 4: The black hole and the information paradox
- 5: Conclusion
- Acknowledgments
- Appendix
- References
- Index
- No. of pages: 340
- Language: English
- Edition: 1
- Volume: 86
- Published: October 21, 2022
- Imprint: Academic Press
- Hardback ISBN: 9780443186653
- eBook ISBN: 9780443186660
EB
Erkki J. Brändas
Erkki Brändas was born in Tampere, Finland in July1940 and was, as a Finnish war child, transported to Sweden in February 1942, finally adopted by his Swedish parents and given Swedish citizenship in 1947. He received his FL (PhD) in 1969 and Doctor of Philosophy (habilitation) in 1972, both at Uppsala University. Except for guest professorships in USA, Germany, Israel, he spent his professional career in Uppsala employed as Assistant- Associate- and Full Professor from 1975 until retirement in 2007. In addition to serving as chairman of the department of Quantum Chemistry, he was appointed Executive Director of the Uppsala Graduate School Advanced Instrumentation and Measurement supervising the doctoral education of 35 PhD’s from 1997-2007. He has served on various international scientific and editorial boards, e.g. Wiley, Elsevier and Springer including the service as Editor-in-Chief for the International Journal of Quantum Chemistry, Series Editor of the Advances in Quantum Chemistry. He is the current President of the International Society for Theoretical Chemical Physics, since 15 years, chairing a variety of international congresses and other numerous meetings, schools and workshops. He has published over 260 articles and edited more than 50 books on fundamental theoretical chemical physics from research on atoms, molecules and solid-state physics to complex enough systems in biology – from the microscopic realm to the cosmological rank.
Affiliations and expertise
Department of Quantum Chemistry, Angstrom Laboratory, Uppsala University, Uppsala, SwedenRB
Rodney J. Bartlett
Rod Bartlett pioneered the development of coupled-cluster (CC) theory in quantum chemistry to offer highly accurate solutions of the Schroedinger equation for molecular structure and spectra, presenting the CCSD, CCSD[T], CCSDT, CCSDT[Qf], and CCSDTQ methods among many others. He extended the CC theory to excited, ionized, and electron attached states with his equation-of-motion EOM-CC methods. His group formulated analytical gradient theory for CC theory, making it possible to readily search potential energy surfaces and to provide vibrational spectra. His group introduced the STEOM-CC extensions for excited states.
His group is also responsible for the widely used ACES II and massively parallel ACES III program system. He is the author of more than 500 journal articles and book chapters. He is the co-author with Isaiah Shavitt of the definitive book on coupled-cluster theory, “Many-Body Methods in Chemistry and Physics: MBPT and Coupled-Cluster theory,” Cambridge Press, 2009.
Affiliations and expertise
University of Florida, Gainesville, USARead Advances in Quantum Chemistry on ScienceDirect