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arxiv: 0903.3271 · v7 · submitted 2009-03-19 · ⚛️ physics.atom-ph · cond-mat.other

Derivative of the Lieb definition for the energy functional of density functional theory with respect to the particle number and the spin number

classification ⚛️ physics.atom-ph cond-mat.other
keywords densityfunctionalliebnumberrespectenergyfunctionalsspin
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The nature of the explicit dependence on the particle number N and on the spin number N_s of the Lieb definition for the energy density functional is examined both in spin-free and in spin-polarized density functional theory. First, it is pointed out that for ground states, the nonuniqueness of the external magnetic field B(r) corresponding to a given pair of density n(r) and spin density s(r) in spin-polarized density functional theory implies the nonexistence of the derivative of the SDFT Lieb functional with respect to N_s. Giving a suitable generalization of the Lieb functionals for n(r)'s and s(r)'s with norms not equal to N and N_s of the functionals' subscripts, it is then shown that the Lieb functionals' derivatives with respect to N and N_s are equal to the derivatives, with respect to N and N_s, of the total energies E[N,v] and E[N,N_s,v,B] minus the external-field energy components, respectively.

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