1D Kohn-Sham DFT
Eigenvalues
Results
SCF iter: —
HOMO: — Ha
LUMO: — Ha
Gap: — Ha
Total E: — Ha
Self-consistent field loop:
1. Build V_ext (nuclei)
2. Solve H·ψ = ε·ψ
3. Build density n(x)=Σ|ψ|²
4. Compute V_H + V_xc
5. Repeat until converged
LDA exchange: V_xc = −(3/π·n)^(1/3)