Development of non-local Wigner-like correlation-energy density functionals through coordinate scaling requirements and evaluation of contraint obedience in the construction of density functionals

• Published in: Chemical physics 1994-04, Vol.181 (3), p.337-353
• Main Author: Wilson, Leslie C.
• Format: Article
• Language: English
• Subjects: Atomic and molecular physics; Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations); Density-functional theory; Electronic structure of atoms, molecules and their ions: theory; Exact sciences and technology; Physics
• ISSN: 0301-0104
• DOI: 10.1016/0301-0104(93)E0444-Z

Uniform coordinate scaling requirements for a correlation-energy density functional in density functional theory (DFT) led to the development of the Wilson—Levy (WL) functional. The numerical results of the functional, which is non-local and Wignerlike, are compared to results of recent and traditional functionals. Values calculated from the correlation-energy functionals of both the original Wigner and the VWN are also tabulated. Additional functionals were constructed to address the question as to whether constraint-obedience is a valuable tool for correlation-energy functional construction. Comparison of functionals with varying degrees of constraint obedience, including functionals that obey few or no contraints, is made for both local and non-local formulas. Parameterization of the WL functional is explained and the functional derivative of both the close-shell and open-shell forms of the WL is presented.