DFT Calculations: A Powerful Tool for Materials DesignPeter RoglJournal of Phase Equilibria and Diffusion University of Vienna Institute of Physical Chemistry Wahringerstrasse 42 A-1090 Vienna, AustriaMpeter.franz.rogl@univie.ac.at

摘要

Most of us are using advanced computational approaches based on density functional theory (DFT) and other methods that are able to predict materials properties. First principle calculations conduct accurate analyses and are better and better able to calculate materials properties at atomic/electronic levels based on quantum mechanics, statistical thermodynamics, classical mechanics and electrodynamics. Although first principles calculations require an enormous amount of calculations, they nowadays are able to provide rapid and reliable answers for a range of materials issues related to materials design for electrical power generation, automotive applications, energy storage, microelectronics and serving the chemical industry in general. The recent advancement of computer power—increasing by about 1000 times over the past ten years - has provided a strong driving force for computational science. For comparison the Japanese K-computer performed 10.5 PFLOPS in 2011 (the world's fastest computer equivalent to 1016 operations per second).