发表机构
IonQ Inc.（IonQ公司）
机构由 AI 辅助整理，请以论文原文为准。AI 中文总结
提出一种基于双基量子本征求解器的第一量子化全电子全势Kohn-Sham DFT方法，采用平面波正交归一化轨道基，在量子计算机上实现自洽场计算，并通过H8链验证了其精度与噪声鲁棒性。
AI 中文摘要
我们提出了一种面向量子计算机的第一量子化、全电子、全势Kohn-Sham密度泛函理论方法，该方法基于经典优化的量子电路本征求解器，用于求解任意正交基下的自洽场（SCF）本征问题。平面波正交归一化轨道（PWOO）基将平面波与原子轨道（AOs）相结合，这些原子轨道与平面波及彼此之间均正交归一化。该本征求解器具有双基形式：在全基引导步骤之后，它在由$K$个函数（$\u2308\log_2 K\u2309$个量子比特）构成的收缩基中求解每个SCF步骤，当收缩基外的残差超过阈值时，在全基中更新。对于H$_8$链（SVWN，$K=8$），态矢量模拟的SCF与经典计算结果在32768个平面波和高达cc-pVTZ的PWOO基下，差异在0.02 mHa以内；收缩使这些PWOO能量的变化最多为5.7 $\mu$Ha。在模拟散粒噪声下，STO-3G PWOO SCF收敛于无噪声不动点附近。在IonQ Forte-1上，三量子比特寄存器读出在标准差内复现了无噪声PWOO-AO能量差。
英文摘要
We present a first-quantization, all-electron, full-potential Kohn-Sham density functional theory method for quantum computers, based on a classically optimized quantum-circuit eigensolver for the self-consistent field (SCF) eigenproblems in any orthonormal basis. The plane-wave-orthonormalized-orbital (PWOO) basis combines plane waves with atomic orbitals (AOs) orthonormalized against them and one another. The eigensolver has a dual-basis form: after full-basis bootstrap steps, it solves each SCF step in a contracted basis of $K$ functions ($\lceil\log_2 K\rceil$ qubits), updated in the full basis when the residual outside it exceeds a threshold. For an H$_8$ chain (SVWN, $K=8$), the state-vector-emulated SCF agrees with classical calculations within 0.02 mHa for 32768 plane waves and PWOO bases up to cc-pVTZ; contraction changes these PWOO energies by at most 5.7 $μ$Ha. With emulated shot noise, the STO-3G PWOO SCF converges near the noise-free fixed point. On IonQ Forte-1, three-qubit-register readout reproduces the noise-free PWOO-AO energy difference within one standard deviation.
