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Advances in Quantum Chemistry: Advances in Quantum Chemistry, cartea 86

Erkki J. Brändas, Rodney J. Bartlett
en Limba Engleză Hardback – 20 oct 2022
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.


  • 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
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Specificații

ISBN-13: 9780443186653
ISBN-10: 0443186650
Pagini: 340
Dimensiuni: 152 x 229 mm
Greutate: 0.62 kg
Editura: ELSEVIER SCIENCE
Seria Advances in Quantum Chemistry


Public țintă

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

Cuprins

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