The phase estimation algorithm is crucial for computing the ground-state energy of a molecular electronic Hamiltonian on a quantum computer. Its efficiency depends on the overlap between the Hamiltonian’s ground state and an initial state, which tends to decay exponentially with system size. We showcase a practical orbital optimization scheme to alleviate this issue. Applying our method to four iron-sulfur molecules, we achieve a notable enhancement, up to 2 orders of magnitude, compared to localized orbitals. Furthermore, our approach yields improved overlaps in cytochrome P450 enzyme models. Published by the American Physical Society 2024

中文翻译：

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通过轨道优化增强初始态重叠，以加快分子电子基态能量估计


相位估计算法对于在量子计算机上计算分子电子哈密顿量的基态能量至关重要。其效率取决于哈密顿量的基态和初始态之间的重叠，而初始态往往会随着系统大小呈指数级衰减。我们展示了一种实用的轨道优化方案来缓解这个问题。将我们的方法应用于四种铁硫分子，与局部轨道相比，我们实现了高达 2 个数量级的显着增强。此外，我们的方法在细胞色素 P450 酶模型中产生了改进的重叠。 美国物理学会 2024 年出版