First-degree homogeneous N-particle noninteracting kinetic-energy density functionals -: art. no. 062503

被引:16
|
作者
Gál, T [1 ]
机构
[1] Univ Debrecen, Inst Theoret Phys, H-4010 Debrecen, Hungary
关键词
D O I
10.1103/PhysRevA.64.062503
中图分类号
O43 [光学];
学科分类号
070207 ; 0803 ;
摘要
It is known in density-functional theory that the noninteracting kinetic-energy density functional T-s[rho] is not first-degree homogeneous in density scaling. However, it is shown here that, for every particle number N, there is an N-particle noninteracting kinetic-energy density functional T-N[rho], that is, a density functional that gives the noninteracting kinetic energy for N-particle densities, which is of first-degree homogeneity in the density rho((r) over bar). This gives a powerful tool, a strong requirement, for constructing such functionals. A systematic procedure to obtain the real part of T-N[rho], the full T-N[rho] in one-dimension, for each N is also proposed, It is pointed out, further, that in the Euler-Lagrange equations that determine the one-particle orbitals that define T-s[rho], the Lagrange multiplier that forces the orbitals to yield rho((r) over bar) is not other than the first derivative of T-s[rho], deltaT(s)[rho]/delta rho((r) over bar), which yields a natural derivation of the Kohn-Sham equations. Utilizing the same idea, it is shown for ground states how the Schrodinger equation can be derived from the basics of density-functional theory as well.
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