PhysicsLogic / Kohn-Sham 1965

Self-Consistency and Energy Accounting

An unchanged energy is not a self-consistent density: inspect the exact residual in a finite Hartree model.

Definitions and assumptions

Scope and physical limitations

These are two-site, one-particle Hartree diagnostics with a fixed positive-definite interaction, not a continuum Coulomb solution, a general exchange-correlation error bound, or a failed algorithm attributed to Kohn-Sham. The stationary-state and iteration examples are independent finite tests of distinct logical steps.

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Examples and distinctions

Constructed examples of this model; each answer includes the Lean statement.

Exact root statement

(∀ (step : ℕ), NormalizedAt (iteration step)) ∧
  (∀ (step : ℕ), MinimizesAt (hartreeHamiltonian (density (iteration step))) (iteration (step + 1))) ∧
    (∀ (step : ℕ), totalEnergy (iteration (step + 1)) = totalEnergy (iteration step)) ∧
      (∀ (step : ℕ), |density (iteration (step + 1)) 0 - density (iteration step) 0| = 4 / 5) ∧
        (∀ (step : ℕ), totalEnergy (iteration step) - totalEnergy equalPhase = 7 / 5) ∧
          ∀ (limit : ℝ), ¬Filter.Tendsto (fun step => density (iteration step) 0) Filter.atTop (nhds limit)
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