论文标题

量子计算机上的分子动力学

Ab Initio Molecular Dynamics on Quantum Computers

论文作者

Fedorov, Dmitry A., Otten, Matthew J., Gray, Stephen K., Alexeev, Yuri

论文摘要

从头算分子动力学(AIMD)是一种在有限温度下研究分子和材料的宝贵技术,在有限的温度下,核在从精确的电子结构计算中获得的势能表面上演变。在这项工作中,提出了一种基于量子计算机的AIMD方法。使用变异量子本层(VQE)方法在量子计算机上计算电子能。我们使用Hellmann-Feynman定理,有限的差异和相关的采样技术来数值计算能量梯度。我们的方法仅需要对每个自由度的电子积分进行其他经典计算,而无需在初始VQE运行之外的量子计算机上进行任何其他计算。为了达到可比的精度,我们的梯度计算方法比没有相关采样的其他蛮力方法要少三到五个数量级。作为概念证明,IBM量子设备上的H2分子证明了AIMD动力学模拟。据我们所知,这是对化学系统量子设备运行目标的首次成功尝试。此外,我们使用完整构型相互作用(FCI)波函数证明了该方法的有效性。随着量子硬件和缓解噪声技术的不断改进,该方法可以用于研究较大的分子和材料系统。

Ab initio molecular dynamics (AIMD) is a valuable technique for studying molecules and materials at finite temperatures where the nuclei evolve on potential energy surfaces obtained from accurate electronic structure calculations. In this work, a quantum computer-based AIMD method is presented. The electronic energies are calculated on a quantum computer using the variational quantum eigensolver (VQE) method. We compute the energy gradients numerically using the Hellmann-Feynman theorem, finite differences, and a correlated sampling technique. Our method only requires additional classical calculations of electron integrals for each degree of freedom, without any additional computations on a quantum computer beyond the initial VQE run. To achieve comparable accuracy, our gradient calculation method requires three to five orders of magnitude fewer measurements than other brute force methods without correlated sampling. As a proof of concept, AIMD dynamics simulations are demonstrated for the H2 molecule on IBM quantum devices. To the best of our knowledge, it is the first successful attempt to run AIMD on quantum devices for a chemical system. In addition, we demonstrate the validity of the method for larger molecules using full configuration interaction (FCI) wave functions. As quantum hardware and noise mitigation techniques continue to improve, the method can be utilized for studying larger molecular and material systems.

扫码加入交流群

加入微信交流群

微信交流群二维码

扫码加入学术交流群,获取更多资源