Spin Contamination - Density Functional Theory (DFT)

Density Functional Theory (DFT)

Although many DFT codes simply calculate spin-contamination using the Kohn-Sham orbitals as if they were Hartree-Fock orbitals, this is not necessarily correct.

Read more about this topic:  Spin Contamination

Famous quotes containing the words functional and/or theory:

    In short, the building becomes a theatrical demonstration of its functional ideal. In this romanticism, High-Tech architecture is, of course, no different in spirit—if totally different in form—from all the romantic architecture of the past.
    Dan Cruickshank (b. 1949)

    Psychotherapy—The theory that the patient will probably get well anyway, and is certainly a damned ijjit.
    —H.L. (Henry Lewis)