Improving the accuracy of density-functional theory calculation: the genetic algorithm and neural network approach.
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.
Li
Hui
H
Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Changchun 130024, People's Republic of China.
Shi
LiLi
L
Zhang
Min
M
Su
Zhongmin
Z
Wang
XiuJun
X
Hu
LiHong
L
Chen
GuanHua
G
D000465:Algorithms; D003198:Computer Simulation; D004735:Energy Transfer; D008956:Models, Chemical; D008957:Models, Genetic; D008958:Models, Molecular; D016571:Neural Networks, Computer; D009930:Organic Chemicals / Q000737:chemistry*
D009930:Organic Chemicals