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DFT algorithm

  1. Aug 31, 2010 #1
    from my reading to DFT I constructed this algorithm

    V ex....>[tex]\rho[/tex] ....[tex]\varphi[/tex].....SCF....new[tex]\varphi[/tex]>>>new[tex]\rho[/tex] ....energy

    what your opinion in this algorithm ... is lost to some thing ?

    and i need to some one tell me is density come from wave function or from V-external ?
  2. jcsd
  3. Aug 31, 2010 #2


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    I don't see how that constitutes an algorithm (feel free to prove me wrong by writing an implementation).

    Charitably interpreting that as a general statement to the effect of "You can use an SCF-like procedure to calculate the density", then that's true. It's also what everyone's been doing for the last 40 years, solving the Kohn-Sham equations. The difficulty in developing the Roothaan-Hall and Kohn-Sham equations wasn't finding an iterative procedure to solve them. They already knew how to solve eigenvalue problems. The difficulty was reformulating the problem into a generalized eigenvalue problem. You're approaching the problem backwards.
  4. Aug 31, 2010 #3
    I construct this scheme for understanding DFT not for treatment something ... so I have Problem with density equation ... what the equation that include the Vex with electron density ... this my Problem ... thanks alxm for interest
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