exchange correlation functional

Computational Materials Physics Forums chapter forum : DFT (2) exchange correlation functional

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  • #16649
    ilpezfer
    Participant

    If I have understood it, what we are looking for is a functional tha fits for every calculation we would like to do. But, in that case, some existent functionals must work for some simple crystals. Can’t those functionals be used for some types of calculations?

    #16662
    physics2019
    Participant

    I am a little bit confused about the concept of correlation in quantum mechanics?
    Why does Hartree Fock solution of slater determinants signify the correlation energy ?

    #16976

    ‘correlation energy’ is the name given to the energy difference between the exact solution and an independent particle solution (for quantum as well as for classical systems). Hartree-Fock plays the role of an independent particle solution in quantum systems.

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