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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

displaymath398

where

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tex2html_wrap_inline402 is the solution of Poisson's equation, and tex2html_wrap_inline404 is the exchange-correlation energy function.

In our matrix language, this is

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where tex2html_wrap_inline408 ,

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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_inline404 representing a pvector each of whose components is the application of the tex2html_wrap_inline414 function applied to the corresponding component of the pvector n. Finally, tex2html_wrap_inline416 , and we can determine tex2html_wrap_inline418 from our previous algorithm for the solution of Poisson's equation, tex2html_wrap_inline420 .

In the same language, the gradient of E is

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Here, tex2html_wrap_inline424 where

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where

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Tomas Arias
Thu Apr 26 18:07:33 EDT 2001