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Progress in Chemistry 2005, Vol. 17 Issue (02): 192-202 Previous Articles   Next Articles

• Review •

Recent Progress in Density Functional Theory and Its Numerical Methods

Li Zhenyu 　He Wei 　Yang Jinlong**   

  1. (Lab of Bond Selective Chemistry , University of Science and Technology of China , Hefei 230026 , China)
  • Received: Revised: Online: Published:
  • Contact: Yang Jinlong E-mail:jlyang@ustc. edu. cn
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Recent progress in density functional theory (DFT) and its numerical methods is briefly reviewed. Find2 ing good approximation for exchange2correlation function is one of the main targets in DFT. With the development of mod2 ern functionals , DFT leads to more and more accurate results. In addition , extensions of DFT to the time dependent case and relativistic limit are also active topics. Along with the progress in DFT itself , the development of corresponding nu2 merical methods is also rapid. From the traditional finite difference (FD) , finite element (FE) to novel wavelet bases , many techniques are used to pursue efficient and accurate DFT calculations. Meanwhile , the linear scaling algorithms of DFT are getting mature , which makes the application of DFT to large systems such as biological macro molecules become possible. All the progress leads DFT applicable to a broad range of problems. This trend is illustrated by some examples at the end of this article.

Key words: density functional theory (DFT), first principles, time2dependent DFT (TDDFT), wavelet, linear scaling algorithms, weak bound system, excited state

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