The Fitting of Pseudopotentials to Experimental Data and Their Subsequent Application

Publisher Summary This chapter summarizes results from the theory of pseudopotentials that relate to choosing suitable mathematical forms forfitting. The procedures used are described. It is reported that it is important to distinguish between what is exact and what is approximate, and to discuss where various approximations might be reasonably appropriate and where not. The chapter reviews all the experimentally fitted pseudopotentials. Primarily they come from Fermi surface studies in the case of metals and analysis of optical properties for semiconductors, but phonon spectra, resistivities of liquid metals, and other data have also been important. It is suggested that by making use of all the theory, all the fitted results by interpolating, extrapolating, cajoling, and cudgeling, one should be able to produce a useful pseudopotential for many elements in many situations.

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