Extension of energy density analysis to periodic-boundary-condition calculations with plane-wave basis functions

Abstract

Energy density analysis (EDA), which partitions the total energy of a molecular system into atomic contributions, has been extended to periodic-boundary-condition calculations carried out by density-functional theory using plane-wave (PW) basis functions and pseudopotentials. The present analysis method, called PW-EDA, allows us to extract local-energy information by estimating atomic energy contributions. Numerical applications to an isolated molecule H2O and the adsorption of C2H2On the Si (001) - (2×1) surface confirm the reliability and usefulness of PW-EDA. © 2010 The American Physical Society.