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

Abstract

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 TDDFT/B3LYP/6-31G(d) calculation, and the newly developed GANN correction approach reduces the rms deviation to 0.16 eV. © 2007 American Institute of Physics.