Description
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 With a particular focus on the most modern and recent problems that are typically poorly covered in existing, largely outdated book literature, this handbook is designed with early career researchers in mind.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.- Provides comprehensive coverage of electronic structure theory and its application using computational chemistry- Written with consistent structure and pedagogical elements to maximize learning and understanding- Focuses on modern and the most recent problems and challenges in electronic structure theory (which have been poorly covered in existing books and literature)
Table of Contents
1. IntroductionPart I: Theoretical background2. Robust and efficient design of algorithms in quantum chemistry: the case of Davidson's diagonalization3. Introduction to Beyond the Born- Oppenheimer Approximation: Ultrafast Time-Dependent Electronic and Nuclear Dynamics4. Positively Charged Molecular Ions Electronic Structure Computations5. Nonadiabatic molecular dynamics with classical trajectories6. Summary of the state of the art of density functional theory7. Hybrid QM:QM method for chemically accurate adsorption thermodynamics and isotherms8. Summary of the state of the art of post-Hartree–Fock methods9. Green's function methods: theory and applications for ionization potentials and electron affinities10. The quest for high accuracy in quantum chemistry11. From niche to necessity: local coupled cluster methods in modern chemical research12. Modeling reaction mechanisms involving metals in homogeneous reaction conditions13. Transition state theory: a (quasi)classical perspective14. How to embrace the quantum topological atom15. Symmetry-adapted perturbation theory16. Introduction to the application of quantum computing in quantum chemistry17. Machine learning electronic structure methodsPart II: Applications and case studies18. Electronic structure computations of molecular anions and applications19. Constructing ab initio potential energy surfaces toward spectroscopic accuracy for weakly-bonded complexes20. Chemical bonds and non-covalent interactions: Topological characterization and study of their evolution along a reaction path21. van der Waals complexes: a computational dispersion challenging case22. Multidimensional potential energy surfaces mapping for spectroscopy and dynamics of weakly bound complexes23. Quantum chemistry for astrochemists24. Quantum-chemical approach to rotational spectroscopy25. Computational vibrational spectroscopy26. Exploring the unknown: automated methods for finding novel and unexpected reaction pathways27. Ultrafast electronic dynamics through real-time methods: from principles to applications28. Transition-state theory: a step further29. Development and application of an automatic protocol for the determination of rate constants using variable reaction coordinate transition-state theory30. Diabatization and construction of global diabatic potential energy matrices for photodissociation and bimolecular collisions31. The role of electronic structure methods in environmental chemistry: from global warming to pollution mitigation32. Interfaces, confined systems, and nanosystems33. Processes in solution: a journey from models to application34. Processes in the solid state35. A hitchhiker guide to modeling homogeneous catalysis36. Biomolecular force fields: advances in nonstandard amino acid and nucleic acid development37. Quantum mechanics/molecular mechanics simulations of proton transfer processes in vesicular glutamate and D-galactonate transporters
