VISUAL AND COMPUTATIONAL COMPARISON OF FUNCTIONALS USED IN DENSITY FUNCTIONAL THEORY

This work presents the visual and quantitative comparison of Density Functional Theory (DFT) exchange-correlation energy functionals with Coupled Cluster with Single and Double excitations (CCSD) calculations (and experiment where possible). The functional is an approximate term which is a component of the total energy of a molecule. This comparison is based on visualizing the differences of computed properties, such as the charge density, geometry and other molecular properties between the functional and a CCSD calculation. In this work, this visual comparison for a set of functionals using a set of small molecules is presented to elucidate the method. xc E xc E Specifically, this visual comparison of the local molecular properties includes the charge density and electron localization function and global molecular properties such as molecular geometry for each DFT functional compared with a CCSD calculation. Note, that the differences of the particular computed properties are computed visually.