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F [ρ] = Ts[ρ] + UH[ρ] + Eex[ρ] UH[ρ] Eex[ρ] Eex[ρ] = T [ρ] − Ts[ρ] + U[ρ] − UH[ρ] T [ρ] Ts[ρ] E[ρ] = Ts[{φi[ρ]}] + UH[ρ] + Exc[ρ] + ρ(r1)v(r1)d 3 r1 Exc[ρ] Ts[ρ] δE δρ = δTs δρ + δUH δρ + δExc δρ + δV δρ = 0 = δTs δρ + vH(r1) + vxc(r1) + v(r1) = 0 δV δρ = v(r1) δUH δρ = vH(r1) δExc[ρ] δρ Exc[ρ] = vxc(r1) δTS δρ
vs(r1) E[ρs] = Ts[{φi[ρs]}] + δE δρs = δTs δρ s ρ s(r1)vs(r1)d 3 r1 + vs(r1) ρ s(r1) ≡ ρ(r1) vs vs(r1) = v(r1) + vH(r1) + vxc(r1) v(r1) vs(r1) − 2 ∇ 2me 2 + vs(r1) φi(r1) = εiφi(r1) ρ(r1) ρ(r1) ≡ ρ s(r1) = N |φi(r1)| 2 E[ρ] vH vxc φ i vs vs(r1) φ i(r1) φ i(r1) i
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eV
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6 − 311 + +G(3df, 3pd)
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CH4
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eV eV
Page 25: eV
Page 28 and 29: HMΨ 0 (r, R; t) = i ∂ ∂t Ψ0 (
Page 30 and 31: N M H ele = − N j=1 2 2m
Page 32 and 33: M − 2 ∇ 2ML 2 L + Vn(R) n L
Page 34 and 35: E
Page 36 and 37: E(r, t) B(r, t) ρ(r, t)
Page 38 and 39: 2πN A0 = 2c ωV 1 2
Page 40 and 41: H ′ (t) = i M eZL A(RL, t) ·
Page 42 and 43: α −i d dt (aα(t)) ψ 0 iEαt
Page 44 and 45: Mα ′ i = ψ 0 α ′ ∗ − N
Page 46 and 47: ω ψ 0 i (r, R)
Page 49 and 50: eV
Page 51 and 52: m0 γ = √ 1 1−v2 /c2
Page 53 and 54: dP (t ′ ) dA = [S · n] dt dt ′
Page 55 and 56: 〈θ 2 〉 1/2 = 1 γ = mc2 E
Page 57 and 58: eV
Page 59 and 60: 10 −8
Page 61 and 62: 1 2 1 2 3 4
Page 63 and 64: t = −v0 ± v2 0 + 2qE (x − x0)
Page 65 and 66: t = 2q m EIS0 qEI m α +
Page 67 and 68: eV
Page 69 and 70: eV
Page 71 and 72: N N
Page 73 and 74: N ρ(r1) = N d 3 r2..
Page 75: T [ρ] Ts[ρ]
Page 79 and 80: Exc[ρ] ≈ E LDA xc [ρ] = ρ(r1
Page 81 and 82: ρ(r1, t) = N d 3 r2... d 3 rN|ψ
Page 83 and 84: vxc[ρ](r, t)
Page 85 and 86: 6 − 311 + +G(3df, 3pd)
Page 87 and 88: × −7
Page 89 and 90: et al γ
Page 91 and 92: eV
Page 93 and 94: eV eV
Page 95 and 96: % %
Page 97 and 98: 1 1 A ′ 1 2 A ′
Page 99 and 100: meV
Page 101 and 102: eV eV et al.
Page 103 and 104: + + + e − ± + + + e −
Page 105 and 106: 2 +
Page 107 and 108: eV
Page 109: + e − 30, 4% + 2 +
Page 112 and 113: M
Page 115 and 116: E{n1,...,n9} = Eeletronica + 9 ωi
Page 117 and 118: + + +
Page 119 and 120: +
Page 121 and 122: +
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