Published July 27, 2001
by American Institute of Physics .
Written in English
|Contributions||V. Van Doren (Editor), C. Van Alsenoy (Editor), P. Geerlings (Editor)|
|The Physical Object|
|Number of Pages||207|
This book is a rigorous, unified account of the fundamental principles of the density-functional theory of the electronic structure of matter and its applications to atoms and molecules. Containing a detailed discussion of the chemical potential and its derivatives, it provides an understanding of the concepts of electronegativity, hardness and softness, and chemical reactivity. This book serves two purposes: 1) to provide worked examples of using DFT to model materials properties, and 2) to provide references to more advanced treatments of these topics in the literature. It is not a definitive reference on density functional theory. In this book, new developments based on conceptual density functional theory (CDFT) and its applications in chemistry are discussed. It also includes discussion of some applications in corrosion and conductivity and synthesis studies based on by: 9. About this collection. This issue is published in conjunction with the 15th International Conference on Density Functional Theory and its Applications (DFT) which took placed in Durham, UK, September The themed issue covers recent developments in Density Functional Theory with a balance between theory and applications, and comprises of both upcoming and established .
"In this book, new developments based on conceptual density functional theory (CDFT) and its applications in chemistry are discussed. It also includes discussion of some applications in corrosion and conductivity and synthesis studies based on CDFT. About this book Demonstrates how anyone in math, science, and engineering can master DFT calculations Density functional theory (DFT) is one of the most frequently used computational tools for studying and predicting the properties of isolated molecules, bulk solids, and material interfaces, including surfaces. Mihai V. Putz Density Functional Theory of Bose-Einstein Condensation: Road to Chemical Bonding Quantum Condensate. Roman F. Nalewajski Information Theory Insights into Molecular Electronic Structure and Reactivity. George Maroulis Applying Conventional Ab Initio and Density Functional Theory Approaches to Electric Property Calculations. Density functional theory (DFT) is one of the most convenient computational tools for the prediction of the properties of different classes of materials [1, 2].Although its accuracy is acceptable as long as structural and cohesive properties are concerned, it dramatically fails in the prediction of electronic and other related properties of semiconductors up to a factor of two .
Buy Density Functional Theory and its Application to Materials: Antwerp, Belgium, June (AIP Conference Proceedings) by Doren, V. Van, Alsenoy, C. Van, Geerlings, P. (ISBN: ) from Amazon's Book Store. Everyday low prices and free delivery on eligible : Hardcover. Thematically separated into two mutually dependent sets – “Methods: Theory and Modeling (MTM)” and “Applications: Current and Emerging Materials (ACE)” – the handbook runs the entire gamut from theory and methods to simulations and applications. Readers benefit from its in-depth coverage of a broad methodological spectrum extending. Density Functional Theory: A Practical Introduction offers a concise, easy-to-follow introduction to the key concepts and practical applications of DFT, focusing on plane-wave DFT. The authors have many years of experience introducing DFT to students from a variety of by: This themed collection is published in conjunction with the 15th International Conference on Density Functional Theory and its Applications. Density functional theory and its applications.