next up previous contents
Next: Debugging Up: Exchange-correlation energy Previous: Review of background

``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_inline390 as a function of the average distance between electrons tex2html_wrap_inline392 . Perdew and Zunger (Phys. Rev. B 23, 5048 (1981).) gave one of the earlier, simplest forms for tex2html_wrap_inline382 ,

  equation113

where Table 1 gives the values of the constant coefficients.

   table125
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_inline384 and tex2html_wrap_inline402 for the Perdew-Zunger form.





Tomas Arias
Sun Mar 3 16:22:15 EST 2002