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Review of background

Within the local density approximation to density functional theory, the total energy of an electronic system is

displaymath356

with

eqnarray32

where

displaymath358

and

displaymath360

Minimizing the above total energy is equivalent to solving the Schrödinger equation

displaymath362

with

displaymath364

where

displaymath366

In terms of the electron energies tex2html_wrap_inline368 above, an alternative form for the total energy is

displaymath370

This first problem of this homework develops the software to compute the exchange-correlation terms in the above equations. The literature always gives tex2html_wrap_inline372 in the form tex2html_wrap_inline374 . In terms of tex2html_wrap_inline376 , the quantities we shall need are

  eqnarray57

and the exchange-correlation correction energy,

eqnarray64

where

  eqnarray70



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