Details

Autor(en) / Beteiligte

• Gonis, A.
• Zhang, X.-G.
• Däne, M.
• Stocks, G.M.
• Nicholson, D.M.

Titel

Reformulation of density functional theory for N-representable densities and the resolution of the v-representability problem

Ist Teil von

• The Journal of physics and chemistry of solids, 2016-02, Vol.89, p.23-31

Ort / Verlag

United States: Elsevier Ltd

Erscheinungsjahr

2016

Quelle

Alma/SFX Local Collection

Beschreibungen/Notizen

• Density functional theory for the case of general, N-representable densities is reformulated in terms of density functional derivatives of expectation values of operators evaluated with wave functions leading to a density, making no reference to the concept of potential. The developments provide proof of existence of a mathematical procedure that determines whether a density is v-representable and in the case of an affirmative answer determines the potential (within an additive constant) as a derivative with respect to the density of a constrained search functional. It also establishes the existence of an energy functional of the density that, for v-representable densities, assumes its minimum value at the density describing the ground state of an interacting many-particle system. The theorems of Hohenberg and Kohn emerge as special cases of the formalism. Numerical results for one-dimensional non-interacting systems illustrate the formalism. Some direct formal and practical implications of the present reformulation of DFT are also discussed. •We reformulate the density functional theory using parametric functional derivatives defined with the delta function.•A mathematical procedure is constructed to enable the determination whether a density is v-representable.•Generalized Hohenberg–Kohn theorems are derived for N-representable densities.