Wave Function Calculations and Density Functional Theory

17 Wave Function Calculations and Density Functional Theory 

We can say then that Kohn and Sham s71 observation builds a bridge between the density description and earlier work in which one proceeded entirely by wave function calculations. In the following, the wave equation has been solved for 

This is oversimplified in one respect which we shall state here and which is set out briefly in Appendix 4. There are obviously cases, in molecules and solids, where it is important to discuss spin density. One then has to generalize the density description to include the density of the upward spin electrons and /  

This treatment, based on a local approximation to the many-electron terms of the energy will be referred to, for example, when we come to discuss the work of Harris and Jones96 on the iron-series dimers in Section 17 below. 

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