论文标题

基准自适应变分量子本素粒子

Benchmarking adaptive variational quantum eigensolvers

论文作者

Claudino, Daniel, Wright, Jerimiah, McCaskey, Alexander J., Humble, Travis S.

论文摘要

根据设计,变异量子本素层(VQE)致力于通过准备以变异原理为指导的量子状态来恢复给定哈密顿量的最低能量特征值。实际上,准备好的量子状态通过相关能量的值间接评估。新型的自适应衍生化组装伪沟通(自适应)ANSATZ方法和最近的正式进步现在在量子化学理论与用于解决电子结构问题的量子状态ANSATZ之间建立了明显的联系。在这里,我们基于VQE和Adapt-VQE的精度计算一些选定的硅藻分子的电子接地态和势能曲线,即H $ _2 $,NAH和KH。使用数值模拟,我们发现两种方法都提供了对能量和基态的良好估计,但是仅适应VQE证明对优化方法中的特殊性是可靠的。另一个相关的发现是,基于梯度的优化总体上更经济,并且比对无梯度优化器进行的类似模拟提供了卓越的性能。结果还确定了制备的状态保真度中的小错误,这表明分子大小的趋势增加了。

By design, the variational quantum eigensolver (VQE) strives to recover the lowest-energy eigenvalue of a given Hamiltonian by preparing quantum states guided by the variational principle. In practice, the prepared quantum state is indirectly assessed by the value of the associated energy. Novel adaptive derivative-assembled pseudo-trotter (ADAPT) ansatz approaches and recent formal advances now establish a clear connection between the theory of quantum chemistry and the quantum state ansatz used to solve the electronic structure problem. Here we benchmark the accuracy of VQE and ADAPT-VQE to calculate the electronic ground states and potential energy curves for a few selected diatomic molecules, namely H$_2$, NaH, and KH. Using numerical simulation, we find both methods provide good estimates of the energy and ground state, but only ADAPT-VQE proves to be robust to particularities in optimization methods. Another relevant finding is that gradient-based optimization is overall more economical and delivers superior performance than analogous simulations carried out with gradient-free optimizers. The results also identify small errors in the prepared state fidelity which show an increasing trend with molecular size.

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