Handbook of Electronic Structure Theory
Methods and Applications
- 1st Edition - March 6, 2026
- Latest edition
- Editors: Majdi Hochlaf, Vincenzo Barone
- Language: English
Handbook of Electronic Structure Theory: Methods and Applications provides a much-needed learning resource that collects and demonstrates the various key methods involved in electr… Read more
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Description
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 With a particular focus on the most modern and recent problems that are typically poorly covered in existing, largely outdated book literature, this handbook is designed with early career researchers in mind.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.
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.
Key features
Key features
- 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)
Readership
Readership
Masters, PhD and postdoctoral students in theoretical and computational chemistry looking for a foundational understanding of electronic structure methods as well as experimental researchers wishing to apply quantum chemical methods in a critical way.
Table of contents
Table of contents
1. Introduction
Part I: Theoretical background
2. Robust and efficient design of algorithms in quantum chemistry: the case of Davidson's diagonalization
3. Introduction to Beyond the Born- Oppenheimer Approximation: Ultrafast Time-Dependent Electronic and Nuclear Dynamics
4. Positively Charged Molecular Ions Electronic Structure Computations
5. Nonadiabatic molecular dynamics with classical trajectories
6. Summary of the state of the art of density functional theory
7. Hybrid QM:QM method for chemically accurate adsorption thermodynamics and isotherms
8. Summary of the state of the art of post-Hartree–Fock methods
9. Green’s function methods: theory and applications for ionization potentials and electron affinities
10. The quest for high accuracy in quantum chemistry
11. From niche to necessity: local coupled cluster methods in modern chemical research
12. Modeling reaction mechanisms involving metals in homogeneous reaction conditions
13. Transition state theory: a (quasi)classical perspective
14. How to embrace the quantum topological atom
15. Symmetry-adapted perturbation theory
16. Introduction to the application of quantum computing in quantum chemistry
17. Machine learning electronic structure methods
Part II: Applications and case studies
18. Electronic structure computations of molecular anions and applications
19. Constructing ab initio potential energy surfaces toward spectroscopic accuracy for weakly-bonded complexes
20. Chemical bonds and non-covalent interactions: Topological characterization and study of their evolution along a reaction path
21. van der Waals complexes: a computational dispersion challenging case
22. Multidimensional potential energy surfaces mapping for spectroscopy and dynamics of weakly bound complexes
23. Quantum chemistry for astrochemists
24. Quantum-chemical approach to rotational spectroscopy
25. Computational vibrational spectroscopy
26. Exploring the unknown: automated methods for finding novel and unexpected reaction pathways
27. Ultrafast electronic dynamics through real-time methods: from principles to applications
28. Transition-state theory: a step further
29. Development and application of an automatic protocol for the determination of rate constants using variable reaction coordinate transition-state theory
30. Diabatization and construction of global diabatic potential energy matrices for photodissociation and bimolecular collisions
31. The role of electronic structure methods in environmental chemistry: from global warming to pollution mitigation
32. Interfaces, confined systems, and nanosystems
33. Processes in solution: a journey from models to application
34. Processes in the solid state
35. A hitchhiker guide to modeling homogeneous catalysis
36. Biomolecular force fields: advances in nonstandard amino acid and nucleic acid development
37. Quantum mechanics/molecular mechanics simulations of proton transfer processes in vesicular glutamate and D-galactonate transporters
Part I: Theoretical background
2. Robust and efficient design of algorithms in quantum chemistry: the case of Davidson's diagonalization
3. Introduction to Beyond the Born- Oppenheimer Approximation: Ultrafast Time-Dependent Electronic and Nuclear Dynamics
4. Positively Charged Molecular Ions Electronic Structure Computations
5. Nonadiabatic molecular dynamics with classical trajectories
6. Summary of the state of the art of density functional theory
7. Hybrid QM:QM method for chemically accurate adsorption thermodynamics and isotherms
8. Summary of the state of the art of post-Hartree–Fock methods
9. Green’s function methods: theory and applications for ionization potentials and electron affinities
10. The quest for high accuracy in quantum chemistry
11. From niche to necessity: local coupled cluster methods in modern chemical research
12. Modeling reaction mechanisms involving metals in homogeneous reaction conditions
13. Transition state theory: a (quasi)classical perspective
14. How to embrace the quantum topological atom
15. Symmetry-adapted perturbation theory
16. Introduction to the application of quantum computing in quantum chemistry
17. Machine learning electronic structure methods
Part II: Applications and case studies
18. Electronic structure computations of molecular anions and applications
19. Constructing ab initio potential energy surfaces toward spectroscopic accuracy for weakly-bonded complexes
20. Chemical bonds and non-covalent interactions: Topological characterization and study of their evolution along a reaction path
21. van der Waals complexes: a computational dispersion challenging case
22. Multidimensional potential energy surfaces mapping for spectroscopy and dynamics of weakly bound complexes
23. Quantum chemistry for astrochemists
24. Quantum-chemical approach to rotational spectroscopy
25. Computational vibrational spectroscopy
26. Exploring the unknown: automated methods for finding novel and unexpected reaction pathways
27. Ultrafast electronic dynamics through real-time methods: from principles to applications
28. Transition-state theory: a step further
29. Development and application of an automatic protocol for the determination of rate constants using variable reaction coordinate transition-state theory
30. Diabatization and construction of global diabatic potential energy matrices for photodissociation and bimolecular collisions
31. The role of electronic structure methods in environmental chemistry: from global warming to pollution mitigation
32. Interfaces, confined systems, and nanosystems
33. Processes in solution: a journey from models to application
34. Processes in the solid state
35. A hitchhiker guide to modeling homogeneous catalysis
36. Biomolecular force fields: advances in nonstandard amino acid and nucleic acid development
37. Quantum mechanics/molecular mechanics simulations of proton transfer processes in vesicular glutamate and D-galactonate transporters
Product details
Product details
- Edition: 1
- Latest edition
- Published: March 10, 2026
- Language: English
About the editors
About the editors
MH
Majdi Hochlaf
Majdi Hochlaf is a Distinguished Professor of Molecular Physics and Physical and Theoretical Chemistry at the Gustave Eiffel University, Champs-sur-Marne, France where he has taught since 1996. He is expert on electronic structure methods and their use for the generation of multi-dimensional potential energy surfaces of isolated and embedded molecular systems and their accurate spectroscopies.
Affiliations and expertise
Distinguished Professor of Molecular Physics and Physical and Theoretical Chemistry, Gustave Eiffel University, Champs-sur-Marne, FranceVB
Vincenzo Barone
Vincenzo Barone has served as a Full Professor in Theoretical and Computational Chemistry at the Scuola Normale Superiore, Italy, since 2008. He graduated in chemistry (1976, summa cum laude), he continued his education at the Universities of Marseille, Grenoble, Paris, Erlangen-Nurnberg, Montreal and Berkeley. He became Associate Professor in 1982 and Full Professor in Physical Chemistry in 1994 at the Federico II University of Naples, Italy.
Affiliations and expertise
Professor in Theoretical and Computational Chemistry, Scuola Normale Superiore, Federico II University, Naples, ItalyView book on ScienceDirect
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