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Density functional approach to the many-body problem

Author: Robert van Leeuwen
Url: http://theochem.chem.rug.nl/publications/PDF/ft425.pdf
Format: Pdf
Category: Density Functional Theory
Pages: 78
Clicks: 4845

We give an overview of the fundamental concepts of density functional theory. We give a careful discussion of the several density functionals and their di«erentiability properties. We show that for nondegenerate ground states we can calculate the necessary functional derivatives by means of linear response theory, but that there are some di«erentiability problems for degenerate ground states. These problems can be overcome by extending the domains of the functionals. We further show that for every interacting v-representable density we can »nd a noninteracting v-representable density arbitrarily close and show that this is su▒cient to set up a Kohn-Sham scheme. We »nally describe two systematic approaches for the construction of density functionals.

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