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Derivative of a real function of a complex variable and its conjugate

Despite the fact that the orbitals tex2html_wrap_inline649 may be complex, the energy function (12) always turns out to be real. We can use this to take a very powerful short cut which is often used but infrequently explained.

For simplicity of notation, let us consider minimizing a real function tex2html_wrap_inline767 of a single complex variable z. One way to think of this problem as minimizing a real function of two independent real variables, namely the real and imaginary parts of tex2html_wrap_inline771 . To minimize, we then need to compute the two partial derivatives tex2html_wrap_inline773 and tex2html_wrap_inline775 , which will be real because f is always real.

Frequently, however, we are given the function f not in terms of tex2html_wrap_inline781 and tex2html_wrap_inline783 , but in terms of z and tex2html_wrap_inline787 . Noting that tex2html_wrap_inline789 and tex2html_wrap_inline791 , we may use the chain rule to take the derivative of tex2html_wrap_inline793 with respect to tex2html_wrap_inline787 while treating z as a constant,

  eqnarray195

Thus, the real and imaginary components of tex2html_wrap_inline799 give us both derivatives tex2html_wrap_inline801 and tex2html_wrap_inline801 simultaneously. In particular, to minimize over all possible values of tex2html_wrap_inline805 , we need just one equation!

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