Computational Quantum Mechanics for Materials Engineers: The EMTO Method and Applications

Levente Vitos9781846289507, 978-1-84628-950-7, 978-1-84628-951-4

Traditionally, new materials have been developed by empirically correlating their chemical composition, and the manufacturing processes used to form them, with their properties. Until recently, metallurgists have not used quantum theory for practical purposes. However, the development of modern density functional methods means that today, computational quantum mechanics can help engineers to identify and develop novel materials.