Approximate scaling properties of the density functional theory Tc for atoms.
Revealed are scaling properties for T(c)[rho], the kinetic-energy component of the correlation energy density functional for atoms, in terms of the total number of electrons N, the nuclear charge Z, and the total electron density at the nucleus rho(0). T(c) scales well as Nrho(0)/Z(8/3) for both neutral atoms up to Z=18 and the four-electron Be-like cationic species. A model is given that describes these findings, involving a density encoding the cusp information and an effective potential going like r(-4/3).
Liu
Shubin
S
Division of Research Computing, Information Technology Services, University of North Carolina, Chapel Hill, NC 27599-3455, USA. shubin@email.unc.edu
Morrison
Robert C
RC
Parr
Robert G
RG