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 With a particular focus on the most modern and recent problems that are typically poorly covered in existing, largely outdated book literature, this handbook is designed with early career researchers in mind.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

About the Authors

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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