Автор: Feliciano Giustino
Название: Materials Modelling using Density Functional Theory: Properties and Predictions
Издательство: Oxford University Press
Размер: 20 Mb
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.