DFT: Kohn-Sham Exchange-Correlation

Self-consistent Kohn-Sham equations and XC functionals

System

Solving KS: [−½∇²+Veff]ψᵢ=εᵢψᵢ
Veff = Vext + VH + Vxc
Vxc = δExc[n]/δn
Density Functional Theory (DFT) maps the interacting many-electron problem onto a system of non-interacting electrons in an effective potential. The Kohn-Sham equations are: [−½∇² + V_ext + V_Hartree + V_xc]ψᵢ = εᵢψᵢ. The exchange-correlation (XC) functional encodes all many-body effects. LDA uses the homogeneous electron gas result: ε_x = −(3/4)(3n/π)^(1/3). GGA-PBE adds gradient corrections. Shown here: self-consistent radial DFT for atom Z (simplified hydrogen-like basis for illustration).