Advances in Quantum Chemistry

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.

Autorentext
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. 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.

Inhalt

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 Zuchowski
   9. Calculating atomic states without the Born-Oppenheimer approximation
   Monika Stanke
   10. Convergence of the Correlated Optimized Effective Potential Method
   Szymon Filip Smiga
   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
   Malgorzta 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 Broclawik
   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