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.
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.
1. 1 Introduction - p. 74 2. 2 Elementary definitions - p. 77 3. 3 Single reference coupled-cluster (SRCC) approach - p. 82 4. 4 Equation-of-motion coupled-cluster (EOM-CC) approach - p. 81 5. 5 Multireference coupled-cluster (MRCC) approach - p. 90 6. 6 Nonstandard realizations of the coupled-cluster theory - p. 101 7. 7 Final remarks - p. 103 8. References - p. 105 9. Chapter One: Electronic convection in resultant information-theoretic description of molecular states and communications - p. 115 10. Chapter Two: Coupled-cluster downfolding techniques: A review of existing applications in classical and quantum computing for chemical systems - p. 141 11. Chapter Three: Exploring the attosecond laser-driven electron dynamics in the hydrogen molecule with different real-time time-dependent configuration interaction approaches - p. 167 12. Chapter Four: Generalized exciton with a noninteger particle and hole charge as an excitation order - p. 191 13. Chapter Five: Potential energy surface of Li–O2 system for cold collisions - p. 209 14. Chapter Six: How competitive are expansions in orbital products with explicitly correlated expansions for helium dimer? - p. 240 15. Chapter Seven: Nonrelativistic non-Born–Oppenheimer approach for calculating atomic and molecular spectra using all-particle explicitly correlated Gaussian functions - p. 263 16. Chapter Eight: Relativistic perturbative and infinite-order two-component methods for heavy elements: Radium atom - p. 281 17. Chapter Nine: Physically meaningful solutions of optimized effective potential equations in a finite basis set within KS-DFT framework - p. 297 18. Chapter Ten: Methane activation and transformation to ethylene on Mo-(oxy)carbide as a key step of CH4 to aromatics - p. 319 19. Chapter Eleven: Molecular systems in spatial confinement: Variation of linear and nonlinear electrical response of molecules in the bond dissociation processes - p. 335 20. Chapter Twelve: Interparticle correlations and chemical bonding from physical side: Covalency vs atomicity and ionicity - p. 351 21. Chapter Thirteen: ETS-NOCV and molecular electrostatic potential-based picture of chemical bonding - p. 375 22. Chapter Fourteen: From bulk to surface—Transferability of water atomic charges - p. 397 23. Index - p. 414
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.
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.
1. 1 Introduction - p. 74 2. 2 Elementary definitions - p. 77 3. 3 Single reference coupled-cluster (SRCC) approach - p. 82 4. 4 Equation-of-motion coupled-cluster (EOM-CC) approach - p. 81 5. 5 Multireference coupled-cluster (MRCC) approach - p. 90 6. 6 Nonstandard realizations of the coupled-cluster theory - p. 101 7. 7 Final remarks - p. 103 8. References - p. 105 9. Chapter One: Electronic convection in resultant information-theoretic description of molecular states and communications - p. 115 10. Chapter Two: Coupled-cluster downfolding techniques: A review of existing applications in classical and quantum computing for chemical systems - p. 141 11. Chapter Three: Exploring the attosecond laser-driven electron dynamics in the hydrogen molecule with different real-time time-dependent configuration interaction approaches - p. 167 12. Chapter Four: Generalized exciton with a noninteger particle and hole charge as an excitation order - p. 191 13. Chapter Five: Potential energy surface of Li–O2 system for cold collisions - p. 209 14. Chapter Six: How competitive are expansions in orbital products with explicitly correlated expansions for helium dimer? - p. 240 15. Chapter Seven: Nonrelativistic non-Born–Oppenheimer approach for calculating atomic and molecular spectra using all-particle explicitly correlated Gaussian functions - p. 263 16. Chapter Eight: Relativistic perturbative and infinite-order two-component methods for heavy elements: Radium atom - p. 281 17. Chapter Nine: Physically meaningful solutions of optimized effective potential equations in a finite basis set within KS-DFT framework - p. 297 18. Chapter Ten: Methane activation and transformation to ethylene on Mo-(oxy)carbide as a key step of CH4 to aromatics - p. 319 19. Chapter Eleven: Molecular systems in spatial confinement: Variation of linear and nonlinear electrical response of molecules in the bond dissociation processes - p. 335 20. Chapter Twelve: Interparticle correlations and chemical bonding from physical side: Covalency vs atomicity and ionicity - p. 351 21. Chapter Thirteen: ETS-NOCV and molecular electrostatic potential-based picture of chemical bonding - p. 375 22. Chapter Fourteen: From bulk to surface—Transferability of water atomic charges - p. 397 23. Index - p. 414
