Combined Density Functional Theory and Ensembled Elman Network Correction Approach for Electronic Excitation Energies
Hui Li, Ting Gao, Yinghua Lu, Hongzhi Li, Zhong‐Min Su · 2011
An ensemble of Elman networks (EEN) is formed by bagging to enhance the performance of the individual networks. The combined density functional theory (DFT) with EEN correction approach has been applied to evaluate the electronic excitation energies of organic molecules. The EEN approach improved DFT calculation results and reduced the RMS deviations from 0.48 to 0.23 eV for the training set. For the testing set, it is reduced from 0.41 to 0.22 eV. In general, the EEN approach leads to better results and shows the good generalization ability.