TY - BOOK ID - 78493067 TI - Materials modelling using density functional theory : properties and predictions PY - 2014 SN - 0191639427 9780191639425 0199662436 9780199662432 0199662444 9780199662449 9781306731249 1306731240 0191639435 PB - Oxford, [England] ; New York, New York : Oxford University Press, DB - UniCat KW - Materials KW - Engineering KW - Engineering materials KW - Industrial materials KW - Engineering design KW - Manufacturing processes KW - Mathematical models. UR - https://www.unicat.be/uniCat?func=search&query=sysid:78493067 AB - This book is an introduction to the quantum theory of materials and first-principles computational materials modelling. It explains how to use density functional theory as a practical tool for calculating the properties of materials without using any empirical parameters. The structural, mechanical, optical, electrical, and magnetic properties of materials are described within a single unified conceptual framework, rooted in the Schrodinger equation of quantum mechanics, and powered by density functional theory. This book is intended for senior undergraduate and first-year graduate students in ER -