Calculation of polarization using a density functional method with localized charge
1Center for Computational Materials Science, Naval Research Laboratory, Washington, D.C. 20375-5345, USA.
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.
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