Extension of energy density analysis to periodic boundary condition calculation: Evaluation of locality in extended systems

The energy density analysis (EDA) technique is extended to periodic boundary condition (PBC) calculation to analyze chemical and physical phenomena of extended systems from the viewpoint of local energy changes. Site-dependent atomization energies of MgO(1 0 0) and (m10) (m = 1-6) surfaces evaluated by the EDA technique are compared with bulk properties and the stability and/or reactivity of surface sites is examined.