Vosko, Wilk, and Nusair form for exchange-correlation

The US National Institute of Standards and Technology (NIST) maintains a web site with density functional calculations of all atoms in the periodic table. So that we may compare our results directly with theirs, we must use exactly the same form for exchange-correlation. NIST employs the form suggested by Vosko, Wilk, and Nusair (VWN). Appendix C provides the routines exc() and excp() for this form. You should use these in your code, replacing all calls to excPZ() and excpPZ() with calls to exc(), and excp() respectively.



Subsections

Tomas Arias 2004-03-12