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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)