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

摘要

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.