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``excPZ'' and ``excpPZ''

double excPZ(double rs)

double excpPZ(double rs)
Return values:

Input:

As described in lecture, the literature specifies the exchange-correlation energy per electron tex2html_wrap_inline384 as a function of the average distance between electrons tex2html_wrap_inline386 . Perdew and Zunger (Phys. Rev. B 23, 5048 (1981).) gave one of the earlier, simplest forms for tex2html_wrap_inline376 ,

  equation107

where Table 1 gives the values of the constant coefficients.

   table119
Table: Table of coefficients for Perdew-Zunger form (3) of the local exchange correlation functional.

Write routines of the two above two prototypes which compute tex2html_wrap_inline378 and tex2html_wrap_inline396 for the Perdew-Zunger form.





Tomas Arias
Wed Mar 8 14:29:40 EST 2000