Improving the accuracy of density-functional theory calculation: the genetic algorithm and neural network approach.

نویسندگان

  • Hui Li
  • LiLi Shi
  • Min Zhang
  • Zhongmin Su
  • XiuJun Wang
  • LiHong Hu
  • GuanHua Chen
چکیده

The combination of genetic algorithm and neural network approach (GANN) has been developed to improve the calculation accuracy of density functional theory. As a demonstration, this combined quantum mechanical calculation and GANN correction approach has been applied to evaluate the optical absorption energies of 150 organic molecules. The neural network approach reduces the root-mean-square (rms) deviation of the calculated absorption energies of 150 organic molecules from 0.47 to 0.22 eV for the TDDFTB3LYP6-31G(d) calculation, and the newly developed GANN correction approach reduces the rms deviation to 0.16 eV.

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عنوان ژورنال:
  • The Journal of chemical physics

دوره 126 14  شماره 

صفحات  -

تاریخ انتشار 2007