Handbook of Electronic Structure Theory: Methods and Applications

Handbook of Electronic Structure Theory 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chemistry, with a particular focus on the most modern and recent problems which are poorly covered in existing, largely outdated book literature. This handbook is designed with early career researcher learning in mind by aiming to provide a careful, structured, coherent, measured, and incremental presentation of the subject matter as well as appropriate problems and worked tutorial examples. Elements like summary boxes, worked examples, and downloadable data sets make this a holistic guide to the topic for learners from different backgrounds who require a deeper understanding of electronic structure theory.

Part I one of the book focuses on the critical core theories, before Part II moves on to some of the most important recent developments and their potential future directions, including key topics such as the electronic excited states and the harnessing of machine learning. Finally, Part III then collects a range of key case study examples of applications such as for biomolecules, in spectroscopy, or for use in catalysis amongst others.

Handbook of Electronic Structure Theory 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. The book will also have significant relevance to those studying and teaching in the adjacent fields of computational physics, materials science, and astrochemistry, who are making use of electronic structure methods. It is also likely to be of interest to chemists working on designing new materials and compounds targeting industrial and environmental applications such as catalysis, energy harvesting or green chemistry.