title: Calculation of polarization using a density functional method with localized charge
abstract: A density functional method, which represents the total charge density as a sum of self-consistently determined localized densities, is described. While this approach is generally less accurate than conventional band-structure methods, it offers a relatively simple interpretation of polarization and related properties. The method is illustrated with results for NaCl, MgO, and AlP.
authors.affiliation: Center for Computational Materials Science, Naval Research Laboratory, Washington, D.C. 20375-5345, USA.
authors.initials: LL
authors.lastname: Boyer
authors.initials: HT
authors.lastname: Stokes
authors.initials: MJ
authors.lastname: Mehl