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Toward Computational Materials Design: The Impact of Density Functional Theory on Materials Research

Published online by Cambridge University Press:  31 January 2011

Jürgen Hafner ,
Christopher Wolverton  and
Gerbrand Ceder

Abstract

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The development of modern materials science has led to a growing need to understand the phenomena determining the properties of materials and processes on an atomistic level. The interactions between atoms and electrons are governed by the laws of quantum mechanics; hence, accurate and efficient techniques for solving the basic quantum-mechanical equations for complex many-atom, many-electron systems must be developed. Density functional theory (DFT) marks a decisive breakthrough in these efforts, and in the past decade DFT has had a rapidly growing impact not only on fundamental but also industrial research. This article discusses the fundamental principles of DFT and the highly efficient computational tools that have been developed for its application to complex problems in materials science. Also highlighted are state-of-the-art applications in many areas of materials research, such as structural materials, catalysis and surface science, nanomaterials, and biomaterials and geophysics.

Keywords

computationdensity functional theorymodelingnanoscalesimulation
Type
Research Article
Information
MRS Bulletin , Volume 31 , Issue 9 , September 2006 , pp. 659 - 668
Copyright
Copyright © Materials Research Society 2006

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