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Kohn-Sham equations

For a single orbital containing f elections, the full density-functional-theory energy function, including the Hartree and exchange-correlation energies, is

displaymath400

where

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tex2html_wrap_inline404 is the solution of Poisson's equation, and tex2html_wrap_inline406 is the exchange-correlation energy function.

In our matrix language, this is

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where tex2html_wrap_inline410 ,

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with the `*' operator defined as point-wise multiplication of pvectors as in HW#10, conj(v) representing complex conjugation of all components the vector v, and tex2html_wrap_inline406 representing a pvector each of whose components is the application of the tex2html_wrap_inline416 function applied to the corresponding component of the pvector n. Finally, tex2html_wrap_inline418 , and we can determine tex2html_wrap_inline420 from our previous algorithm for the solution of Poisson's equation, tex2html_wrap_inline422 .

In the same language, the gradient of E is

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Here, tex2html_wrap_inline426 where

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where

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Tomas Arias
Wed Apr 24 14:24:26 EDT 2002