Hochlaf M. Handbook of Electronic Structure Theory. Methods...Applications 2026

Textbook in PDF format 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 With a particular focus on the most modern and recent problems that are typically poorly covered in existing, largely outdated book literature, this handbook is designed with early career researchers in mind.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). Introduction Robust and efficient design of algorithms in quantum chemistry: the case of Davidson's diagonalization Introduction to Beyond the Born-Oppenheimer Approximation: Ultrafast Time-Dependent Electronic and Nuclear Dynamic Positively Charged Molecular Ions Electronic Structure Computations Nonadiabatic molecular dynamics with classical trajectories Summary of the state of the art of density functional theory Hybrid QM:QM method for chemically accurate adsorption thermodynamics and isotherms Summary of the state of the art of post-Hartree–Fock methods Green’s function methods: theory and applications for ionization potentials and electron affinities The quest for high accuracy in quantum chemistry From niche to necessity: local coupled cluster methods in modern chemical research Modeling reaction mechanisms involving metals in homogeneous reaction conditions Transition state theory: a (quasi)classical perspective How to embrace the quantum topological atom Symmetry-adapted perturbation theory Machine learning electronic structure methods Electronic structure computations of molecular anions and applications Constructing ab initio potential energy surfaces toward spectroscopic accuracy for weakly-bonded complexes Chemical bonds and non-covalent interactions: Topological characterization and study of their evolution along a reaction path van der Waals complexes: a computational dispersion challenging case Multidimensional potential energy surfaces mapping for spectroscopy and dynamics of weakly bound complexes Quantum chemistry for astrochemists Quantum-chemical approach to rotational spectroscopy Computational vibrational spectroscopy Exploring the unknown: automated methods for finding novel and unexpected reaction pathways Ultrafast electronic dynamics through real-time methods: from principles to applications Transition state theory: a step further Development and application of an automatic protocol for the determination of rate constants using variable reaction coordinate transitionstate theory Diabatization and construction of global diabatic potential energy matrices for photodissociation and bimolecular collisions The role of electronic structure methods in environmental chemistr

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