Advances in Quantum Chemistry, Volume 88 presents the latest ongoing research at the forefront of Electronic structure theory. Chapters in the updated release include Spin-constrained Hartree-Fock and the generator coordinate method for the 2-site Hubbard model, Analytical evaluation of Hylleraas-CI Coulomb and Hybrid two-center Integrals over Slater orbitals, Hartree-Fock-Roothaan Theory of Molecular Compton Profiles Via Position Space Method, Analysis of Research Trend on the Molecular Integrals Over Slater Type Orbitals, An efficient approximation for accelerating convergence of numerical power series, Results for the 1D-Schroedinger equation, The aims and objectives of algebraic molecular orbital theory, and much more.
1. Cover image - p. i 2. Title page - p. ii 3. Table of Contents - p. iii 4. Series Page - p. iii 5. Copyright - p. iii 6. Contributors - p. iii 7. Preface - p. xv 8. Section 1 - p. xvii 9. Section 1: Mathematical and general contributions - p. xvii 10. Chapter One: Fully automatic calculations of atomic energy levels with truncation energy errors - p. 3 11. Chapter Two: Summation of convergent series by educated match - p. 29 12. Chapter Three: An efficient approximation for accelerating convergence of numerical power series: Results for the 1D-Schrödinger equation - p. 35 13. Section 2 - p. 55 14. Section 2: Exponential type and related orbital contributions - p. 55 15. Chapter Four: Analysis of research trends on the investigation of molecular integrals over Slater type orbitals - p. 59 16. Chapter Five: Definition of the algebraic molecular orbital equation - p. 75 17. Chapter Six: Analytical evaluation of Hylleraas-CI Coulomb and Hybrid two-center integrals over Slater-type orbitals - p. 99 18. Chapter Seven: Hartree–Fock calculations on atoms with coulomb Sturmian basis sets - p. 129 19. Chapter Eight: On the use of complex GTOs for the evaluation of radial integrals involving oscillating functions - p. 133 20. Chapter Nine: Hartree-Fock-Roothaan theory of molecular Compton profiles via the position space method - p. 151 21. Section 3 - p. 158 22. Section 3: Contributions on highly correlated systems of electrons; excited states and applications - p. 158 23. Chapter Ten: Spin-constrained Hartree–Fock and the generator coordinate method for the 2-site Hubbard model - p. 161 24. Chapter Eleven: Exploring new exchange-correlation kernels in the Bethe–Salpeter equation: A study of the asymmetric Hubbard dimer - p. 183 25. Chapter Twelve: Potential energy curves of the LiRb+ molecular ion from ab initio calculations with all electrons correlated - p. 218 26. Chapter Thirteen: Natural orbital functional theory studies of all-metal aromaticity: The Al3−anion - p. 229 27. Chapter Fourteen: Convergence of Møller–Plesset perturbation theory for excited reference states - p. 249 28. Chapter FiFteen: Quantum Monte Carlo method for metal-film catalysis: Water addition to CO adsorbed on Pt/Al(111), efficient hydrogen production - p. 273 29. Chapter Sixteen: Quantum Monte Carlo method describing supported metal catalysis: Ni(111)/alumina decomposing methane as a route to hydrogen - p. 291 30. Chapter Seventeen: REG-MULTI: Lifting the veil on electrostatic interactions - p. 318 31. Chapter Eighteen: Electronic structure in organic dye-sensitized solar cells: Insight from density functional theory and electron dynamics - p. 329 32. Chapter Nineteen: Binding energies for successive addition reactions of •OH to C60: A laboratory for testing frontier molecular orbital theory - p. 351 33. Index - p. 372
Advances in Quantum Chemistry, Volume 88 presents the latest ongoing research at the forefront of Electronic structure theory. Chapters in the updated release include Spin-constrained Hartree-Fock and the generator coordinate method for the 2-site Hubbard model, Analytical evaluation of Hylleraas-CI Coulomb and Hybrid two-center Integrals over Slater orbitals, Hartree-Fock-Roothaan Theory of Molecular Compton Profiles Via Position Space Method, Analysis of Research Trend on the Molecular Integrals Over Slater Type Orbitals, An efficient approximation for accelerating convergence of numerical power series, Results for the 1D-Schroedinger equation, The aims and objectives of algebraic molecular orbital theory, and much more.
1. Cover image - p. i 2. Title page - p. ii 3. Table of Contents - p. iii 4. Series Page - p. iii 5. Copyright - p. iii 6. Contributors - p. iii 7. Preface - p. xv 8. Section 1 - p. xvii 9. Section 1: Mathematical and general contributions - p. xvii 10. Chapter One: Fully automatic calculations of atomic energy levels with truncation energy errors - p. 3 11. Chapter Two: Summation of convergent series by educated match - p. 29 12. Chapter Three: An efficient approximation for accelerating convergence of numerical power series: Results for the 1D-Schrödinger equation - p. 35 13. Section 2 - p. 55 14. Section 2: Exponential type and related orbital contributions - p. 55 15. Chapter Four: Analysis of research trends on the investigation of molecular integrals over Slater type orbitals - p. 59 16. Chapter Five: Definition of the algebraic molecular orbital equation - p. 75 17. Chapter Six: Analytical evaluation of Hylleraas-CI Coulomb and Hybrid two-center integrals over Slater-type orbitals - p. 99 18. Chapter Seven: Hartree–Fock calculations on atoms with coulomb Sturmian basis sets - p. 129 19. Chapter Eight: On the use of complex GTOs for the evaluation of radial integrals involving oscillating functions - p. 133 20. Chapter Nine: Hartree-Fock-Roothaan theory of molecular Compton profiles via the position space method - p. 151 21. Section 3 - p. 158 22. Section 3: Contributions on highly correlated systems of electrons; excited states and applications - p. 158 23. Chapter Ten: Spin-constrained Hartree–Fock and the generator coordinate method for the 2-site Hubbard model - p. 161 24. Chapter Eleven: Exploring new exchange-correlation kernels in the Bethe–Salpeter equation: A study of the asymmetric Hubbard dimer - p. 183 25. Chapter Twelve: Potential energy curves of the LiRb+ molecular ion from ab initio calculations with all electrons correlated - p. 218 26. Chapter Thirteen: Natural orbital functional theory studies of all-metal aromaticity: The Al3−anion - p. 229 27. Chapter Fourteen: Convergence of Møller–Plesset perturbation theory for excited reference states - p. 249 28. Chapter FiFteen: Quantum Monte Carlo method for metal-film catalysis: Water addition to CO adsorbed on Pt/Al(111), efficient hydrogen production - p. 273 29. Chapter Sixteen: Quantum Monte Carlo method describing supported metal catalysis: Ni(111)/alumina decomposing methane as a route to hydrogen - p. 291 30. Chapter Seventeen: REG-MULTI: Lifting the veil on electrostatic interactions - p. 318 31. Chapter Eighteen: Electronic structure in organic dye-sensitized solar cells: Insight from density functional theory and electron dynamics - p. 329 32. Chapter Nineteen: Binding energies for successive addition reactions of •OH to C60: A laboratory for testing frontier molecular orbital theory - p. 351 33. Index - p. 372
