Handbook of Electronic Structure Theory: Methods and Applications provides a much-needed learning resource that collects and demonstrates the various key methods involved in electronic structure theory, the feasibility and reliability of electronic structure calculations, and their applications using computational chemistry. With a particular focus on the most modern and recent problems that are typically poorly covered in existing, largely outdated book literature, this handbook is designed with early career researchers in mind. It is written primarily for masters, PhD, and postdoctoral students in theoretical and computational chemistry as well as experimental researchers wishing to apply quantum chemical methods in a critical way.
Elements like summary boxes, worked examples, and downloadable datasets make this a holistic guide to the topic for learners from different backgrounds who require a deeper understanding of electronic structure theory. Sections focus on critical core theories, the most important recent developments, and future directions, including key topics such as the electronic excited states and the harnessing of machine learning. Finally, the book collects a range of key case study examples of applications, such as in biomolecules, in spectroscopy, and for use in catalysis, amongst others.
1. Chapter 1. Introduction - p. 1 2. Part I: Theoretical background - p. P6 3. Chapter 2. Robust and efficient design of algorithms in quantum chemistry: the case of Davidson's diagonalization - p. 7 4. Chapter 3. Introduction to Beyond the Born-Oppenheimer Approximation: Ultrafast Time-Dependent Electronic and Nuclear Dynamics - p. 23 5. Chapter 4. Positively Charged Molecular Ions Electronic Structure Computations - p. 45 6. Chapter 5. Nonadiabatic molecular dynamics with classical trajectories - p. 61 7. Chapter 6. Summary of the state of the art of density functional theory - p. 83 8. Chapter 7. Hybrid QM:QM method for chemically accurate adsorption thermodynamics and isotherms - p. 103 9. Chapter 8. Summary of the state of the art of post-Hartree–Fock methods - p. 121 10. Chapter 9. Green’s function methods: theory and applications for ionization potentials and electron affinities - p. 139 11. Chapter 10. The quest for high accuracy in quantum chemistry - p. 167 12. Chapter 11. From niche to necessity: local coupled cluster methods in modern chemical research - p. 181 13. Chapter 12. Modeling reaction mechanisms involving metals in homogeneous reaction conditions - p. 193 14. Chapter 13. Transition state theory: a (quasi)classical perspective - p. 207 15. Chapter 14. How to embrace the quantum topological atom - p. 221 16. Chapter 15. Symmetry-adapted perturbation theory - p. 245 17. Chapter 16. Introduction to the application of quantum computing in quantum chemistry - p. 263 18. Chapter 17. Machine learning electronic structure methods - p. 289 19. Part II: Applications and case studies - p. P330 20. Chapter 18. Electronic structure computations of molecular anions and applications - p. 331 21. Chapter 19. Constructing ab initio potential energy surfaces toward spectroscopic accuracy for weakly-bonded complexes - p. 347 22. Chapter 20. Chemical bonds and non-covalent interactions: Topological characterization and study of their evolution along a reaction path - p. 361 23. Chapter 21. van der Waals complexes: a computational dispersion challenging case - p. 381 24. Chapter 22. Multidimensional potential energy surfaces mapping for spectroscopy and dynamics of weakly bound complexes - p. 395 25. Chapter 23. Quantum chemistry for astrochemists - p. 421 26. Chapter 24. Quantum-chemical approach to rotational spectroscopy - p. 443 27. Chapter 25. Computational vibrational spectroscopy - p. 465 28. Chapter 26. Exploring the unknown: automated methods for finding novel and unexpected reaction pathways - p. 485 29. Chapter 27. Ultrafast electronic dynamics through real-time methods: from principles to applications - p. 501 30. Chapter 28. Transition state theory: a step further - p. 523 31. Chapter 29. Development and application of an automatic protocol for the determination of rate constants using variable reaction coordinate transition-state theory - p. 551 32. Chapter 30. Diabatization and construction of global diabatic potential energy matrices for photodissociation and bimolecular collisions - p. 565 33. Chapter 31. The role of electronic structure methods in environmental chemistry: from global warming to pollution mitigation - p. 583 34. Chapter 32. Interfaces, confined systems, and nanosystems: Confinement-induced effects at solid–liquid interfaces: insights from electronic structure calculations - p. 601 35. Chapter 33. Processes in solution: a journey from models to application - p. 623 36. Chapter 34. Processes in the solid state: Pressure and temperature effects in phase transitions of solid nitrogen. Insights from quantum mechanical atomistic simulations - p. 647 37. Chapter 35. A hitchhiker guide to modeling homogeneous catalysis - p. 667 38. Chapter 36. Biomolecular force fields: advances in nonstandard amino acid and nucleic acid development - p. 685 39. Chapter 37. Quantum mechanics/molecular mechanics simulations of proton transfer processes in vesicular glutamate and D-galactonate transporters - p. 703 40. Index - p. 717
Handbook of Electronic Structure Theory: Methods and Applications provides a much-needed learning resource that collects and demonstrates the various key methods involved in electronic structure theory, the feasibility and reliability of electronic structure calculations, and their applications using computational chemistry. With a particular focus on the most modern and recent problems that are typically poorly covered in existing, largely outdated book literature, this handbook is designed with early career researchers in mind. It is written primarily for masters, PhD, and postdoctoral students in theoretical and computational chemistry as well as experimental researchers wishing to apply quantum chemical methods in a critical way.
Elements like summary boxes, worked examples, and downloadable datasets make this a holistic guide to the topic for learners from different backgrounds who require a deeper understanding of electronic structure theory. Sections focus on critical core theories, the most important recent developments, and future directions, including key topics such as the electronic excited states and the harnessing of machine learning. Finally, the book collects a range of key case study examples of applications, such as in biomolecules, in spectroscopy, and for use in catalysis, amongst others.
1. Chapter 1. Introduction - p. 1 2. Part I: Theoretical background - p. P6 3. Chapter 2. Robust and efficient design of algorithms in quantum chemistry: the case of Davidson's diagonalization - p. 7 4. Chapter 3. Introduction to Beyond the Born-Oppenheimer Approximation: Ultrafast Time-Dependent Electronic and Nuclear Dynamics - p. 23 5. Chapter 4. Positively Charged Molecular Ions Electronic Structure Computations - p. 45 6. Chapter 5. Nonadiabatic molecular dynamics with classical trajectories - p. 61 7. Chapter 6. Summary of the state of the art of density functional theory - p. 83 8. Chapter 7. Hybrid QM:QM method for chemically accurate adsorption thermodynamics and isotherms - p. 103 9. Chapter 8. Summary of the state of the art of post-Hartree–Fock methods - p. 121 10. Chapter 9. Green’s function methods: theory and applications for ionization potentials and electron affinities - p. 139 11. Chapter 10. The quest for high accuracy in quantum chemistry - p. 167 12. Chapter 11. From niche to necessity: local coupled cluster methods in modern chemical research - p. 181 13. Chapter 12. Modeling reaction mechanisms involving metals in homogeneous reaction conditions - p. 193 14. Chapter 13. Transition state theory: a (quasi)classical perspective - p. 207 15. Chapter 14. How to embrace the quantum topological atom - p. 221 16. Chapter 15. Symmetry-adapted perturbation theory - p. 245 17. Chapter 16. Introduction to the application of quantum computing in quantum chemistry - p. 263 18. Chapter 17. Machine learning electronic structure methods - p. 289 19. Part II: Applications and case studies - p. P330 20. Chapter 18. Electronic structure computations of molecular anions and applications - p. 331 21. Chapter 19. Constructing ab initio potential energy surfaces toward spectroscopic accuracy for weakly-bonded complexes - p. 347 22. Chapter 20. Chemical bonds and non-covalent interactions: Topological characterization and study of their evolution along a reaction path - p. 361 23. Chapter 21. van der Waals complexes: a computational dispersion challenging case - p. 381 24. Chapter 22. Multidimensional potential energy surfaces mapping for spectroscopy and dynamics of weakly bound complexes - p. 395 25. Chapter 23. Quantum chemistry for astrochemists - p. 421 26. Chapter 24. Quantum-chemical approach to rotational spectroscopy - p. 443 27. Chapter 25. Computational vibrational spectroscopy - p. 465 28. Chapter 26. Exploring the unknown: automated methods for finding novel and unexpected reaction pathways - p. 485 29. Chapter 27. Ultrafast electronic dynamics through real-time methods: from principles to applications - p. 501 30. Chapter 28. Transition state theory: a step further - p. 523 31. Chapter 29. Development and application of an automatic protocol for the determination of rate constants using variable reaction coordinate transition-state theory - p. 551 32. Chapter 30. Diabatization and construction of global diabatic potential energy matrices for photodissociation and bimolecular collisions - p. 565 33. Chapter 31. The role of electronic structure methods in environmental chemistry: from global warming to pollution mitigation - p. 583 34. Chapter 32. Interfaces, confined systems, and nanosystems: Confinement-induced effects at solid–liquid interfaces: insights from electronic structure calculations - p. 601 35. Chapter 33. Processes in solution: a journey from models to application - p. 623 36. Chapter 34. Processes in the solid state: Pressure and temperature effects in phase transitions of solid nitrogen. Insights from quantum mechanical atomistic simulations - p. 647 37. Chapter 35. A hitchhiker guide to modeling homogeneous catalysis - p. 667 38. Chapter 36. Biomolecular force fields: advances in nonstandard amino acid and nucleic acid development - p. 685 39. Chapter 37. Quantum mechanics/molecular mechanics simulations of proton transfer processes in vesicular glutamate and D-galactonate transporters - p. 703 40. Index - p. 717
