density functional theory

Posted In DFT (Quantum Espresso)
  • 1 year ago

    Density functional theory
        -from wavefunction to electron density

     

     Define the electron density:

     

     n(r) = Ψ*(r1, r2 , r3,…………………….rn)Ψ(r1, r2 , r3,…………………….rn) 

     

                                           3N dimensions reduces to 3

     

    Two systems with the same number Ne of electrons have the same Te + Vee.

     

     Hence, they are distinguished only by Ven. Which is also called Vext(r)

     

      Knowledge of |Ψ0> determines Vext(r) .

     

     such solution of

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