Overview

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 With a particular focus on the most modern and recent problems that are typically poorly covered in existing, largely outdated book literature, this handbook is designed with early career researchers in mind.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.

Full Product Details

Author:   Majdi Hochlaf (Distinguished Professor of Molecular Physics and Physical and Theoretical Chemistry, Gustave Eiffel University, Champs-sur-Marne, France) ,  Vincenzo Barone (Professor in Theoretical and Computational Chemistry, Scuola Normale Superiore, Federico II University, Naples, Italy)
Publisher:   Elsevier - Health Sciences Division
Imprint:   Elsevier - Health Sciences Division
Weight:   0.450kg
ISBN:  

9780443265969

ISBN 10:   0443265968
Pages:   752
Publication Date:   01 March 2026
Audience:   Professional and scholarly ,  Professional & Vocational
Format:   Paperback
Publisher's Status:   Forthcoming
Availability:   Not yet available  
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Table of Contents

Preliminaries 1. Basis Sets 2. Integral Evaluation 3. Numerically intensive steps (Linear and Tensor Algebra) Part I. Key Theories 4. Introductory / Summary of state of the art of valence bond theory 5. Introductory / Summary of state of the art of Molecular Orbital Theory 6. Introductory / Summary of state of the art of Density Functional Theory Carlo Adamo 7. Introductory / Summary of state of the art of post-Hartree-Fock methods 8. Introductory / Summary of state of the art for focused methods (large systems and solutions) 9. Introductory / Summary of Quantum Computing 10. Introductory / Summary of state to the art of Artificial Intelligence in Theoretical Chemistry and Machine Learning based developments 11. Introductory / Summary of state to the art of beyond the Born-Oppenheimer approximation: Non-adiabatic effects in ET theory. Time-dependent dynamics. Part II: Recent developments and future works 12. Many-body theories 13. Coupled Clusters 14. Local Correlation, PNO, etc. 15. Multireference methods 16. Excited electronic states 17. Green-function methods 18. Time dependent methods 19. Nuclear-electronic orbital (NEO) methods 20. Chemical concepts from computations 21. Density functional theory a) More accurate functionals (double-hybrids, explicit correlation, physical constraints) b) Large systems and approximated methods c) Dispersion and van der Waals complexes d) Density matrix e) Static correlation and multi-reference approaches f) Plane-waves, periodic systems and dynamics 22. Relativistic effects 23. Density matrix renormalization group (DMRG) based methods 25. QM-MM and related approaches 26. Machine Learning methods 27. Composite schemes in electronic structure computations 28. Non-equilibrium electronic properties: spin polarization and spin accumulation at interfaces Part III: Applications and case studies 29. Ground state computations 31. Weakly bonded systems 32. Negative and positive ions and related spectroscopies 33. Rotational and vibrational spectroscopy including chiral molecules spectra 34. Electronic excited states and non-adiabatic effects computations 36. Computations of properties 37. Reaction Mechanisms 38. Gas phase kinetics 39. Studies in condensed phases 40. Interfaces, confined systems and nanosystems 41. Biomolecules 42. Catalysis (Enzymatic, Homogeneous, Heterogeneous) 43. (Multi-)Potential energy surfaces mapping for spectroscopy and dynamics 44. Anharmonicity and large amplitude motions 45. Gas phase kinetics 46. Studies in condensed phases 47. Interfaces, confined systems and nanosystems 48. Biomolecules 49. Catalysis (Enzymatic, Homogeneous, Heterogeneous) 50. (Multi-)Potential energy surfaces mapping for spectroscopy and dynamics 51. Anharmonicity and large amplitude motions 52. Energy Decomposition Analyses 53. SAPT (symmetry adapted perturbation theory) 54. Quantum theory of atoms in molecules (QTAIM)

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Author Information

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. 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.

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