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Review of background

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

displaymath362

with

eqnarray38

where

displaymath364

and

displaymath366

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

displaymath368

with

displaymath370

where

displaymath372

In terms of the electron energies tex2html_wrap_inline374 above, an alternative form for the total energy is

displaymath376

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_inline378 in the form tex2html_wrap_inline380 . In terms of tex2html_wrap_inline382 , the quantities we shall need are

  eqnarray63

and the exchange-correlation correction energy,

eqnarray70

where

  eqnarray76



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