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:
“Well designed, fully functional infant. Provides someone to live for as well as another mouth to feed. Produces cooing, gurgling and other adorable sounds. May cause similar behavior in nearby adults. Cries when hungry, sleepy or just because. Hand Wash with warm water and mild soap, then pat dry with soft cloth and talc. Internal mechanisms are self-cleaning... Two Genders: Male. Female. Five Colors: White. Black. Yellow. Red. Camouflage.”
—Alfred Gingold, U.S. humorist. Items From Our Catalogue, “Baby,” Avon Books (1982)
“Could Shakespeare give a theory of Shakespeare?”
—Ralph Waldo Emerson (1803–1882)