论文标题
杂化量子古典玻色子采样算法,用于分子振动的电子光谱,并具有黄昏的旋转和非旋转性
Hybrid Quantum-Classical Boson Sampling Algorithm for Molecular Vibrationally Resolved Electronic Spectroscopy with Duschinsky Rotation and Anharmonicity
论文作者
论文摘要
与经典超级计算机相比,使用光子量子计算机进行玻色子采样已显示出巨大的优势。非常需要为现实的科学问题开发玻色子采样算法。在这项工作中,我们提出了一种杂交量子古典采样(HQC)算法,以计算考虑过性和杜斯钦斯基旋转(DR)效应的复杂分子的光谱。对于此问题的经典总企业方法具有计算复杂性,该计算复杂性随着系统大小而呈指数增加。在HQCS算法中,创建了中间的谐波势能表面(PES),从而弥合了初始和最终的佩斯。初始状态和中间状态之间重叠的大小和符号(-1或+1)分别通过量子玻色子采样和经典算法来估计,从而实现了指数加速。另外,中间状态与最终状态之间的重叠是通过经典算法有效评估的。通过与几乎确切的时间依赖性密度矩阵重量化组溶液进行比较,在计算MORSE模型以及吡啶分子的发射光谱以及吡啶分子的计算中证明了HQC的可行性。提出了现实分子光谱模拟的近期量子优势。
Using a photonic quantum computer for boson sampling has been demonstrated a tremendous advantage over classical supercomputers. It is highly desirable to develop boson sampling algorithms for realistic scientific problems. In this work, we propose a hybrid quantum-classical sampling (HQCS) algorithm to calculate the optical spectrum for complex molecules considering anharmonicity and Duschinsky rotation (DR) effects. The classical sum-over-state method for this problem has a computational complexity that exponentially increases with system size. In the HQCS algorithm, an intermediate harmonic potential energy surface (PES) is created, bridging the initial and final PESs. The magnitude and sign (-1 or +1) of the overlap between the initial state and the intermediate state are estimated by quantum boson sampling and by classical algorithms respectively, achieving an exponential speed-up. Additionally, the overlap between the intermediate state and the final state is efficiently evaluated by classical algorithms. The feasibility of HQCS is demonstrated in calculations of the emission spectrum of a Morse model as well as pyridine molecule by comparison with the nearly exact time-dependent density matrix renormalization group solutions. A near-term quantum advantage for realistic molecular spectroscopy simulation is proposed.