Advances in Quantum Chemistry

Advances in Quantum Chemistry

1st Edition - October 1, 2022

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  • Editors: Erkki Brandas, Rodney Bartlett
  • Hardcover ISBN: 9780443186653

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Description

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 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.

Key Features

  • 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

Readership

Quantum chemists who seek to learn more about quantum computing and quantum computing researchers who would like to explore applications in quantum chemistry

Table of Contents

  • 1. Can orbital basis sets compete with explicitly correlated ones for few-electron systems?
    Krzysztof Szalewicz
    2. Converging high-level equation-of-motion coupled-cluster energetics with the help of Monte Carlo and selected configuration interaction
    Piotr Piecuch
    3. Coupled cluster downfolding techniques: a review of existing applications in classical and quantum computing for chemical systems
    Karol Kowalski
    4. Multi-reference methods for the description of dynamic and nondynamic electron correlation effects in atoms and molecules
    Leszek Meissner
    5. Exploring the attosecond laser-driven electron dynamics in the hydrogen molecule with different TD-CI approaches
    Aleksander Wozniak
    6. Molecular systems in spatial confinement: variation of linear and nonlinear electrical response of molecules in the bond dissociation processes
    Wojciech Bartkowiak
    7. Relativistic Infinite-order two-component methods for heavy elements
    Maria Barysz
    8. Second quantized approach to exchange energy revised – beyond the S^2 approximation
    Piotr Żuchowski
    9. Calculating atomic states without the Born-Oppenheimer approximation
    Monika Stanke
    10. Convergence of the Correlated Optimized Effective Potential Method
    Szymon Filip Śmiga
    11. Generalized Relaxed Excitation with a Non-integer Particle and Hole Charge as an Excitation Order
    Katarzyna Pernal
    12. Vanadium – based Materials for Catalytic Applications: Insight from Density Functional Theory
    Małgorzta Witko
    13. Electronic convection in coherent information-theoretic description of molecular states
    Roman F. Nalewajski
    14. Interparticle correlations and chemical bonding from physical side: Exact diagonalization combined with ab initio wave function adjustment
    Jozef Spalek and Ewa Brocławik
    15. ETS-NOCV and Molecular Electrostatic Potential-based Picture of Chemical Bonding
    Artur Michalak
    16. Electrostatic Embedding for Elongation Cutoff Technique – Method Accuracy
    Jacek Korchowiec
    17. From the Kolos-Wolniewicz calculations to the quantum-electrodynamic treatment of the hydrogen molecule: competition between theory and experiment
    Jacek Komasa
    18. Making symmetry-adapted perturbation theory more accurate
    Konrad Patkowski and Tatiana Korona
    19. Advanced models of coupled cluster theory for the ground, excited and ionized states
    Monika Musial and Stanislaw Kucharski

Product details

  • No. of pages: 312
  • Language: English
  • Copyright: © Academic Press 2022
  • Published: October 1, 2022
  • Imprint: Academic Press
  • Hardcover ISBN: 9780443186653

About the Serial Volume Editors

Erkki Brandas

Erkki Brandas
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

Uppsala University, Sweden

Rodney 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, USA

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