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Solution of the equations

We are now prepared to outline a general strategy for finding the total energy E. To evaluate the various terms in (12), we need the correct orbitals tex2html_wrap_inline649 , which we can find from tex2html_wrap_inline879 using a Schrödinger-solver routine to solve (16). To determine tex2html_wrap_inline879 according to (17), we need the nuclear potential, which we know from (2); the potential from the electrons, which we get from a Poisson-solver routine to solve (4) for a given tex2html_wrap_inline619 ; and a simple subroutine to evaluate the function tex2html_wrap_inline897 for the values of tex2html_wrap_inline619 .

   figure298
Figure 2: Stages of solving the Kohn-Sham equations

The minimum of E obtains only when all of the above equations hold simultaneously. In particular, the density must be self-consistent: the density tex2html_wrap_inline903 which we input must lead to a potential tex2html_wrap_inline879 which gives rise to a set of orbitals tex2html_wrap_inline907 that sum to a final density tex2html_wrap_inline909 equal to the input density. (See Figure 2.) Viewing the contents of the dashed box in Figure 2 as a function tex2html_wrap_inline911 which takes the density as input and produces a new density as output, self-consistency is the condition that tex2html_wrap_inline913 , a set of non-linear equations for the value of the charge density at each point in space. There are quite power numerical methods for solving such equations given the capability of computing tex2html_wrap_inline915 . Eventually, we shall discuss these techniques, but first we shall develop the ability to compute tex2html_wrap_inline917 .



Tomas Arias
Tue Feb 8 12:49:58 EST 2000