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

J Chem Phys. 2007 Apr 14;126(14):144101. doi: 10.1063/1.2715579.

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 TDDFTB3LYP6-31G(d) calculation, and the newly developed GANN correction approach reduces the rms deviation to 0.16 eV.

Publication types

  • Evaluation Study
  • Research Support, Non-U.S. Gov't

MeSH terms

  • Algorithms*
  • Computer Simulation
  • Energy Transfer
  • Models, Chemical*
  • Models, Genetic
  • Models, Molecular*
  • Neural Networks, Computer*
  • Organic Chemicals / chemistry*

Substances

  • Organic Chemicals