Novel Treatments of Strong Correlations, Volume 90 in the Advances in Quantum Chemistry series, highlights new advances in the field, with this new volume presenting interesting chapters written by an international board of authors. Topics covered include Coupled Cluster, Stochastic CC, NOFT, Breaking the Symmetry Dilemma : Capturing Strong-Correlations by Restoration of Broken Symmetry Solutions, Flexible wavefunctions, Electronic Coupling to Optical Cavity Modes, Multireference Perturbation Theories Based on the Dyall Hamiltonian, The GW Approximation: A Quantum Chemistry Perspective, Geminals, and more.
1. 1 Introduction - p. 16 2. 2 From exact RDMFT to NOF approximations - p. 22 3. 3 Electron-pairing-based NOFs - p. 25 4. 4 Conservation of the total spin S - p. 35 5. 5 Single-point optimization procedures - p. 37 6. 6 Geometry optimization - p. 46 7. 7 Ab initio molecular dynamics - p. 48 8. 8 Excited states - p. 50 9. 9 Closing remarks - p. 55 10. References - p. 56 11. Chapter Three: Richardson-Gaudin states - p. 67 12. Abstract - p. 67 13. 1 Introduction - p. 68 14. 2 Reduced BCS Hamiltonian and RG states - p. 69 15. 3 Solving Richardson’s equations - p. 76 16. 4 Scalar products and correlation functions - p. 86 17. 5 1D Hydrogen chains - p. 98 18. 6 Larger context - p. 105 19. 7 Conclusion - p. 113 20. Acknowledgements - p. 113 21. References - p. 114 22. Chapter Four: Multireference perturbation theories based on the Dyall Hamiltonian - p. 121 23. Abstract - p. 121 24. 1 Introduction - p. 122 25. 2 The Dyall partitioning of the electronic Hamiltonian - p. 122 26. 3 N-electron valence perturbation theory - p. 125 27. 4 Multireference algebraic diagrammatic construction theory - p. 135 28. 5 Other approaches based on the Dyall Hamiltonian - p. 145 29. 6 Summary and outlook - p. 146 30. Acknowledgments - p. 147 31. References - p. 147 32. Chapter Five: The GW approximation: A quantum chemistry perspective - p. 157 33. Chapter Six: Geminal theory within the seniority formalism and bi-variational principle - p. 185 34. Abstract - p. 185 35. 1 A short introduction to geminals - p. 186 36. 2 Geminals and the seniority framework - p. 187 37. 3 A hierarchy of geminals - p. 197 38. 4 Reduced density matrices - p. 206 39. 5 Conclusions - p. 214 40. Acknowledgments - p. 215 41. References - p. 215 42. Index - p. 219
Novel Treatments of Strong Correlations, Volume 90 in the Advances in Quantum Chemistry series, highlights new advances in the field, with this new volume presenting interesting chapters written by an international board of authors. Topics covered include Coupled Cluster, Stochastic CC, NOFT, Breaking the Symmetry Dilemma : Capturing Strong-Correlations by Restoration of Broken Symmetry Solutions, Flexible wavefunctions, Electronic Coupling to Optical Cavity Modes, Multireference Perturbation Theories Based on the Dyall Hamiltonian, The GW Approximation: A Quantum Chemistry Perspective, Geminals, and more.
1. 1 Introduction - p. 16 2. 2 From exact RDMFT to NOF approximations - p. 22 3. 3 Electron-pairing-based NOFs - p. 25 4. 4 Conservation of the total spin S - p. 35 5. 5 Single-point optimization procedures - p. 37 6. 6 Geometry optimization - p. 46 7. 7 Ab initio molecular dynamics - p. 48 8. 8 Excited states - p. 50 9. 9 Closing remarks - p. 55 10. References - p. 56 11. Chapter Three: Richardson-Gaudin states - p. 67 12. Abstract - p. 67 13. 1 Introduction - p. 68 14. 2 Reduced BCS Hamiltonian and RG states - p. 69 15. 3 Solving Richardson’s equations - p. 76 16. 4 Scalar products and correlation functions - p. 86 17. 5 1D Hydrogen chains - p. 98 18. 6 Larger context - p. 105 19. 7 Conclusion - p. 113 20. Acknowledgements - p. 113 21. References - p. 114 22. Chapter Four: Multireference perturbation theories based on the Dyall Hamiltonian - p. 121 23. Abstract - p. 121 24. 1 Introduction - p. 122 25. 2 The Dyall partitioning of the electronic Hamiltonian - p. 122 26. 3 N-electron valence perturbation theory - p. 125 27. 4 Multireference algebraic diagrammatic construction theory - p. 135 28. 5 Other approaches based on the Dyall Hamiltonian - p. 145 29. 6 Summary and outlook - p. 146 30. Acknowledgments - p. 147 31. References - p. 147 32. Chapter Five: The GW approximation: A quantum chemistry perspective - p. 157 33. Chapter Six: Geminal theory within the seniority formalism and bi-variational principle - p. 185 34. Abstract - p. 185 35. 1 A short introduction to geminals - p. 186 36. 2 Geminals and the seniority framework - p. 187 37. 3 A hierarchy of geminals - p. 197 38. 4 Reduced density matrices - p. 206 39. 5 Conclusions - p. 214 40. Acknowledgments - p. 215 41. References - p. 215 42. Index - p. 219
