Advances in Quantum Chemistry

Gebonden Engels 2022 9780443186653
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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.

Specificaties

ISBN13:9780443186653
Taal:Engels
Bindwijze:Gebonden

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Inhoudsopgave

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

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        Advances in Quantum Chemistry