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Log out of ReadCube. From this follows that the conventional Kohn—Sham equations cannot distinguish the states with different total spin values. A critical survey of the existing DFT methods of taking into account the total spin is performed. It is also proved that the diagonal element of the density matrix is invariant with respect to the symmetry of the state, hence in this respect there is no difference between degenerate and nondegenerate states.
On the other hand, for the degenerate states, the Born—Oppenheimer approximation fails, so that makes it impossible to apply the density functional formalism.
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Kaplan Corresponding Author E-mail address: kaplan iim. This approach was widely used for its appealing simplicity and computability, but gave rather modest accuracy.
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Brand new Book. For many years the pioneering work of Kohn and Sham the Local Density Ap- proximation of and immediate extensions represented the state of the art in DFT.
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