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Density Functional Theory

The Hohenberg-Kohn theorem [3] states that the ground state electron density minimises the energy functional

 

where F is a universal functional and is the potential due to the static ions. Furthermore the minimum value of E is , the ground state electronic energy.

This introduces the concept of electron density as a fundamental variable. If the functional can be minimised with respect to the electron density, this will yield the ground state electronic energy and density of the system. It is important to note that this means that calculations based on DFT are restricted to systems in their ground state.



Mr. Matthew D. Segall
Fri Jul 21 15:33:30 BST 1995