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Full Description
Polish Quantum Chemistry from Kołos 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.
Additional chapters cover Coupled cluster downfolding techniques: a review of existing applications in classical and quantum computing for chemical systems, Exploring the attosecond laser-driven electron dynamics in the hydrogen molecule with different real-time time-dependent configuration interaction approaches, Molecular systems in spatial confinement: variation of linear and nonlinear electrical response of molecules in the bond dissociation processes, and much more.
Contents
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, Paweł Lipkowski and Marta Chołuj
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 Żuchowski
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 Śmiga, 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
Małgorzata 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 Brocławik
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-Kuśnierz
