Improved LMTO-ASA methods part II. Total energy.

Tank R. W., Arcangeli C., Krier G., Andersen O. K., Jepsen O.

Max-Planck-Institut fuer Festkoerperforschung, Stuttgart, D-70569, Germany

In the described new method for improving LMTO(linear combination of muffin-tin orbitals)-ASA(at. sphere approxn.) calcns. of total energies, a new way is given for evaluating the electrostatic potential, in which the full nonspherical charge d. is retained. For silicon, the charge d. calcd. by using the improved method agreed well with the true charge d.

in Properties Complex Inorganic Solids, ed. Gonis et al. New York: Plenum (1997), 233-237.

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