vs[ρ(r1, t)] i ∂φ j(r1, t) ∂t = − 2 ∇ 2me 2 + vs[ρ](r1, t) φj(r1, t) φ j(r1, t) ρ(r1, t) = N |φj(r1, t)| 2 j=1 vs(r1, t) = vext(r1, t) + vH(r1, t) + vxc(r1, t) vext(r1, t) vH(r1, t) vxc(r1, t) vH(r1, t) = ρ(r1, t) |r1 − r ′ 1| vxc(r1, t) χ ele (r, t0) φ(r1, t0)
vxc[ρ](r, t) vext(r1, t) = v (0) (r1) + v (1) (r1, t) v (1) ρ(r1, t) = ρ (0) (r1) + ρ (1) (r1, t) + ρ (2) (r1, t) + ... ρ (1) (r1, t) ρ(r1, t) v (1) (r1, t) ρ (2) (r1, t) ρ (1) (r1, ω) = χ(r, r ′ , ω)v (1) (r ′ 1, ω)d 3 r ′ 1 χ(r, r ′ , ω) χ(r, r ′ , ω) ρ (1) (r, ω) = χ S(r, r, ω)v (1) S (r′ , ω)
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eV
- Page 15 and 16:
eV
- Page 17:
6 − 311 + +G(3df, 3pd)
- Page 21 and 22:
CH4
- Page 23 and 24:
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 and 76: T [ρ] Ts[ρ]
- Page 77 and 78: vs(r1) E[ρs] = Ts[{φi[ρs]}] +
- Page 79 and 80: Exc[ρ] ≈ E LDA xc [ρ] = ρ(r1
- Page 81: ρ(r1, t) = N d 3 r2... d 3 rN|ψ
- 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: +