Density-functional theory and Kohn-Sham orbitals

For atoms of high atomic number, spin-orbit coupling becomes more important. As a consequence, each li and each Si are first added to yield i, which are then added leading to J jj coupling). For many atoms an intermediate situation is encountered (see, for example, ref. 59). 

The low-energy terms for all the atoms up to Z= 103 and their periodicity have been studied in ref. 60. 

7 Density-functional theory and Kohn-Sham orbitals 

In 1964, Pierre Hohenberg and Walter Kohn proved that the exact ground state energy of a correlated electron system is a functional of the density p(r) and that this functional has its variational minimum when evaluated for the exact ground state density. This means that a variational equation would lead to a knowledge of the exact ground state energy and density (and hence 

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Density-functional theory and Kohn—Sham orbitals The energies of the two states for this open-shell configuration are... 

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