- 命题框(定理):$H$ 厄米,本征值 $E_0 \le E_1 \le E_2 \le \cdots$,则任意归一化态 $|\psi\rangle$ 满足 $\langle\psi|H|\psi\rangle \ge E_0$;等号 ⇔ $|\psi\rangle$ 落在基态子空间
- 推导步骤(谱分解证明,逐行):
- 谱分解:$H = \sum_j E_j|E_j\rangle\langle E_j|$,$\{|E_j\rangle\}$ 正交归一基
- 展开:$|\psi\rangle = \sum_j c_j|E_j\rangle$,完备性 → $\sum_j |c_j|^2 = 1$
- 代入:$\langle H\rangle = \sum_j E_j|c_j|^2$(用 $\langle E_j|E_k\rangle = \delta_{jk}$)
- 逐项放大:$E_j \ge E_0$ → $\sum_j E_j|c_j|^2 \ge \sum_j E_0|c_j|^2 = E_0$
- 推论(保真度下界):记 $q = 1 - |c_0|^2$,$\langle H\rangle = E_0(1 - q) + \sum_{j \ge 1} E_j|c_j|^2 \ge E_0(1 - q) + E_1 q$ → $1 - |\langle E_0|\psi\rangle|^2 \le (\langle H\rangle - E_0)/(E_1 - E_0)$
- 演算卡:$E_0 = 0$、$E_1 = 1$、$E_2 = 3$,$|\psi\rangle = (|E_0\rangle + |E_2\rangle)/\sqrt{2}$ → $\langle H\rangle = 0 \cdot 1/2 + 3 \cdot 1/2 = 1.5 \ge 0$ ✓;$1 - |c_0|^2 = 0.5 \le (1.5 - 0)/(1 - 0) = 1.5$ ✓——能量压到 $\epsilon(E_1 - E_0)$ 以内 $\Rightarrow$ 保真度 $\ge 1 - \epsilon$
- 经典对手卡(复杂度行):FCI 组态空间维数 $C(M,N)$、对角化 $O(C(M,N)^3)$;DFT 约 $O(n^3)$ 但强关联受限;CCSD(T) $O(n^7)$ 金标准不可扩展;演算:$M = 16$、$N = 8$ → $C(16,8) = 12870$ 维
类型definition-derivation(定理页,本课核心推导)