Abstract
In potential-functional theory the total electronic energy is expressed as a functional of the external potential. We discuss how approximations, T s app[v], of the noninteracting kinetic energy functional can be exploited for interacting systems. Two possibilities are discussed: (a) via an adiabatic connection formula, T s app[v0] can be used directly with the external potential v0 of the interacting system, and (b) by employing the variational principle of density functional theory, the kinetic energy functional T s app[vs] is evaluated at the Kohn-Sham potential vs, which, in turn, is determined by an iterative procedure. Advantages and disadvantages of the two approaches are discussed.
Original language | American English |
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Pages (from-to) | 844-849 |
Number of pages | 6 |
Journal | Journal of Chemical Theory and Computation |
Volume | 5 |
Issue number | 4 |
DOIs | |
State | Published - 14 Apr 2009 |
Externally published | Yes |