Toward computational materials design: The impact of density functional theory on materials research

被引:256
作者
Hafner, Jurgen
Wolverton, Christopher
Ceder, Gerbrand
机构
[1] Univ Vienna, Inst Mat Phys, A-1090 Vienna, Austria
[2] Univ Vienna, Ctr Computat Mat Sci, A-1090 Vienna, Austria
[3] Ford Motor Co, Dearborn, MI 48121 USA
[4] MIT, Dept Mat Sci & Engn, Cambridge, MA 02139 USA
关键词
computation; density functional theory; modeling; nanoscale; simulation;
D O I
10.1557/mrs2006.174
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
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.
引用
收藏
页码:659 / 665
页数:7
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