Calculation of polarization using a density functional method with localized charge
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.
Boyer
LL
Center for Computational Materials Science, Naval Research Laboratory, Washington, D.C. 20375-5345, USA.
Stokes
HT
Mehl
MJ