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

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

2009-03-19

arxiv.org/abs/0903.3271v7

Phys. Rev. A 81, 032512 (2010)

Physics

Atomic Physics

18 pages; Introduction extended, Sec.II rewritten, Sec.III reorganized

Scientific paper

10.1103/PhysRevA.81.032512

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.

Affiliated with

Also associated with

No associations

Rating

Derivative of the Lieb definition for the energy functional of density functional theory with respect to the particle number and the spin number does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with Derivative of the Lieb definition for the energy functional of density functional theory with respect to the particle number and the spin number, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Derivative of the Lieb definition for the energy functional of density functional theory with respect to the particle number and the spin number will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-648234