Electronic Structure Methods for Complex Materials

Part of the highly successful Inorganic Materials Series, this new title deals with recent advances in the characterisation of crystalline materials. This very timely volume complements the Series wh

"This book is a compilation of lecture notes from a course on the electronic structure of materials targeted at students in physics and materials science. The book covers the fundamentals of electroni

Density functional theory (DFT) has blossomed in the past few decades into a powerful tool that is used by experimentalists and theoreticians alike. This book highlights the extensive contributions th

While its results normally complement the information obtained by chemical experiments, computer computations can in some cases predict unobserved chemical phenomena Electronic-Structure Computationa

This book investigates the possible ways of improvement by applying more sophisticated electronic structure methods as well as corrections and alternatives to the supercell model. In particular, the m

Electronic structure and physical properties of strongly correlated materials containing elements with partially filled 3d, 4d, 4f and 5f electronic shells is analyzed by Dynamical Mean-Field Theory (

Electronic structure problems are studied in condensed matter physics and theoretical chemistry to provide important insights into the properties of matter. This 2006 graduate textbook describes the main theoretical approaches and computational techniques, from the simplest approximations to the most sophisticated methods. It starts with a detailed description of the various theoretical approaches to calculating the electronic structure of solids and molecules, including density-functional theory and chemical methods based on Hartree-Fock theory. The basic approximations are thoroughly discussed, and an in-depth overview of recent advances and alternative approaches in DFT is given. The second part discusses the different practical methods used to solve the electronic structure problem computationally, for both DFT and Hartree-Fock approaches. Adopting a unique and open approach, this textbook is aimed at graduate students in physics and chemistry, and is intended to improve communicat

Recent developments in electronic structure theory have led to a new understanding of magnetic materials at the microscopic level. This enables a truly first-principles approach to investigations of t

This book focuses on the materials used for dental applications looking at the fundamental issues and the developments that have taken place the past decade. While it provides a broad overview of dent

This completely revised and expanded new edition covers the full range of techniques now available for the investigation of materials structure and accurate quantitative determination of microstructur

The embedding method is a powerful theoretical and computational technique that is relevant to a great many technologically and scientifically important problems. This general nature encompasses many

Complete guide to methods, techniques and technologies of model-based engineering design for developing robust electronic systemsGives a toolbox of methods and models to choose from for the task at ha

Concepts and Methods in Modern Theoretical Chemistry: Electronic Structure and Reactivity, the first book in a two-volume set, focuses on the structure and reactivity of systems and phenomena. A new a

This highly readable, popular textbook for upper undergraduates and graduates comprehensively covers the fundamentals of crystallography and symmetry, applying these concepts to a large range of materials. New to this edition are more streamlined coverage of crystallography, additional coverage of magnetic point group symmetry and updated material on extraterrestrial minerals and rocks. New exercises at the end of chapters, plus over 500 additional exercises available online, allow students to check their understanding of key concepts and put into practice what they have learnt. Over 400 illustrations within the text help students visualise crystal structures and more abstract mathematical objects, supporting more difficult topics like point group symmetries. Historical and biographical sections add colour and interest by giving an insight into those who have contributed significantly to the field. Supplementary online material includes password-protected solutions, over 100 crystal st

Nanoporous materials are critical to various fields of research, including ion exchange, separation, catalysis, sensor applications, biological molecular isolation, and purification. In addition, they

This advanced text introduces to the advanced undergraduate and graduate student the mathematical foundations of the methods needed to carry out practical applications in electronic molecular quantum

This advanced text introduces to the advanced undergraduate and graduate student the mathematical foundations of the methods needed to carry out practical applications in electronic molecular quantum

In the modern world of gigantic datasets, which scientists and practioners of all fields of learning are confronted with, the availability of robust, scalable and easy-to-use methods for pattern recog

Methods of Electronic-Structure Calculations From Molecules to Solids Michael Springborg Department of Chemistry, University of Konstanz, Germany Electronic-structure calculations of the properties of

Methods of Electronic-Structure Calculations From Molecules to Solids Michael Springborg Department of Chemistry, University of Konstanz, Germany Electronic-structure calculations of the properties of

Comprising 46 papers from the November 1999 conference in Boston, Massachusetts, this book presents the latest developments in nondestructive methods for the characterization of several classes of mat