Density Functional Theory: A Practical Introduction

Download Density Functional Theory: A Practical Introduction PDF EPUB

Density useful theory (DFT) is among the most regularly used computational equipment for learning and predicting the properties of isolated molecules, mass solids, and materials interfaces, including areas. Although the theoretical underpinnings of DFT are very complicated, this publication demonstrates that the essential principles underlying the calculations are not difficult to be comprehended by a person with a history in chemistry, physics, engineering, or mathematics. No prior experience dealing with DFT calculations is necessary. The book for that reason offers several features which have proven to be useful in enabling learners to master the topic, which includes:

• Problem units in each chapter that provide readers the chance to test their understanding by performing their very own calculations

• Worked illustrations that demonstrate how DFT calculations are accustomed to solve real-world complications

• Additional readings outlined in each chapter allowing readers to research specific topics in better depth

This textual content is created at a rate suitable for people from a number of scientific, mathematical, and engineering backgrounds. The authors possess a long time of knowledge introducing DFT to college students from a number of backgrounds.

Density Useful Theory: A Practical Intro gives a concise, easy-to-follow launch to the main element concepts and useful applications of DFT, concentrating on plane-wave DFT. The authors display how the widespread option of effective DFT codes allows for students and experts to use this important computational strategy to a broad selection of fundamental and used complications.

See also

• Glow Discharge Processes: Sputtering and Plasma Etching
• The Physics and Chemistry of Solids
• Cellular Solids: Structure and Properties (Cambridge Solid State Science Series)