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12 changes: 5 additions & 7 deletions Physlib/QuantumMechanics/DDimensions/Hydrogen/Basic.lean
Original file line number Diff line number Diff line change
Expand Up @@ -18,11 +18,9 @@ a mass `m > 0` and constant `k` appearing in the potential `V = -k/r`.
The standard hydrogen atom has `d=3`, `m = mₑmₚ/(mₑ + mₚ) ≈ mₑ` and `k = e²/4πε₀`.

The potential `V = -k/r` is singular at the origin. To address this we define a regularized
Hamiltonian in which the potential is replaced by `-k(r(ε)⁻¹ + ½ε²r(ε)⁻³)`, where
`r(ε)² = ‖x‖² + ε²`. The `ε²/r³` term limits to the zero distribution for `ε → 0`
but is convenient to include for two reasons:
- It improves the convergence: `r(ε)⁻¹ + ½ε²r(ε)⁻³ = r⁻¹(1 + O(ε⁴/r⁴))` with no `O(ε²/r²)` term.
- It is what appears in the commutators of the (regularized) LRL vector components.
Hamiltonian in which the potential is replaced by `-k·r(ε)⁻¹`, where `r(ε)² = ‖x‖² + ε²`.
This goes by several names including "soft-core" and "truncated" Coulomb potential.
e.g. see https://doi.org/10.1103/PhysRevA.80.032507 and https://doi.org/10.1063/1.3290740.

-/

Expand Down Expand Up @@ -53,9 +51,9 @@ variable (H : HydrogenAtom)
lemma m_ne_zero : H.m ≠ 0 := by linarith [H.hm]

/-- The hydrogen atom Hamiltonian regularized by `ε ≠ 0` is defined to be
`𝐇(ε) ≔ (2m)⁻¹𝐩² - k(𝐫(ε)⁻¹ + ½ε²𝐫(ε)⁻³)`. -/
`𝐇(ε) ≔ (2m)⁻¹𝐩² - k·𝐫(ε)⁻¹`. -/
def hamiltonianReg (ε : ℝˣ) : 𝓢(Space H.d, ℂ) →L[ℂ] 𝓢(Space H.d, ℂ) :=
(2 * H.m)⁻¹ • 𝐩² - H.k • (𝐫[ε,-1] + (2⁻¹ * ε.1 ^ 2) • 𝐫[ε,-3])
(2 * H.m)⁻¹ • 𝐩² - H.k • 𝐫[ε,-1]

end
end HydrogenAtom
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