Polish Quantum Chemistry from Kolos to Now

Helps readers become familiar with attractive fields of quantum chemistry, including nanotubes, quantum computing, high-accuracy relativistic methods, and others

Monika Musial (Edited by), Ireneusz Grabowski (Edited by)

9780443185946, Elsevier Science

Hardback, published 12 June 2023

436 pages
22.9 x 15.1 x 2.3 cm, 0.45 kg

Polish Quantum Chemistry from Kolos to Now, Volume 87 provides a survey of contributions coauthored by Polish scientists working in Poland, and in European and American Universities. Sections in this release include Review: From the Kolos-Wolniewicz calculations to the quantum-electrodynamic treatment of the hydrogen molecule: competition between theory and experiment, Review: How to make symmetry-adapted perturbation theory more accurate, Review: Advanced models of coupled cluster theory for the ground, excited and ionized states, 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, and more.

Review: From the Kolos-Wolniewicz calculations to the quantum-electrodynamic treatment of the hydrogen molecule: competition between theory and experiment Jacek Komasa Review: How to make symmetry-adapted perturbation theory more accurate? Konrad Patkowski, Tatiana Korona, Katarzyna Pernal and Michal Hapka Review: Advanced models of coupled cluster theory for the ground, excited and ionized states Monika Musial and Stanislaw A. Kucharski 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. Exploring the attosecond laser-driven electron dynamics in the hydrogen molecule with different real-time time-dependent configuration interaction approaches Aleksander Wozniak, Maciej Lewenstein and Robert Moszynski 5. Molecular systems in spatial confinement: variation of linear and nonlinear electrical response of molecules in the bond dissociation processes Wojciech Bartkowiak, Pawel Lipkowski and Marta Choluj 6. Relativistic perturbative and infinite-order two-component methods for heavy elements. Radium atom. Maria Barysz 7. Second quantized approach to exchange energy revised – beyond the S^2 approximation Piotr Zuchowski 8. Calculating atomic states without the Born-Oppenheimer approximation Monika Stanke 9. Physically meaningful solutions of optimized effective potential equations in a finite basis set within KS-DFT framework Szymon Filip Smiga, Ireneusz Grabowski, Vignesh Kumar and Aditi Singh 10. Generalized Exciton with a Non-integer Particle and Hole Charge as an Excitation Order Katarzyna Pernal, Oleg Gritsenko and Mohammad Reza Jangrouei 11. Methane activation and transformation to ethylene on Mo-(oxy)carbide as a key step of CH4 to aromatics Malgorzata Witko, Dorota Rutkowska-Zbik and Renata Tokarz-Sobieraj 12. Electronic convection in resultant information-theoretic description of molecular states and communications Roman F. Nalewajski 13. Interparticle correlations and chemical bonding from physical side: Covalency versus atomicity and ionicity Jozef Spalek and Ewa Broclawik 14. ETS-NOCV and Molecular Electrostatic Potential-based Picture of Chemical Bonding Artur Michalak 15. From bulk to surface – Transferability of Water Atomic Charges Jacek Korchowiec and Anna Stachowicz-Kusnierz

Subject Areas: Physical chemistry [PNR], Chemistry [PN], Biophysics [PHVN], Atomic & molecular physics [PHM]