TY - BOOK ID - 7637402 TI - Materials modelling using density functional theory : properties and predictions PY - 2014 SN - 9780199662432 9780199662449 PB - Oxford Oxford University Press DB - UniCat KW - Materials KW - Density functionals KW - Matériaux KW - Fonctionnelles densité KW - Mathematical models KW - Modèles mathématiques KW - 62-039 KW - Density functionals. KW - Density functional methods KW - Density functional theory KW - Functional methods, Density KW - Functionals, Density KW - Functional analysis KW - Engineering materials in general KW - 62-039 Engineering materials in general KW - Fonctionnelles densité. KW - Modèles mathématiques. KW - Quantum mechanics. Quantumfield theory UR - https://www.unicat.be/uniCat?func=search&query=sysid:7637402 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 Schrödinger equation of quantum mechanics, and powered by density functional theory. ER -