论文标题

基于网格的量子计算机上的化学模拟方法

Grid-based methods for chemistry simulations on a quantum computer

论文作者

Chan, Hans Hon Sang, Meister, Richard, Jones, Tyson, Tew, David P., Benjamin, Simon C.

论文摘要

首先量化的基于网格的化学建模方法是量子计算机的自然而优雅的拟合。但是,使用当今的量子原型来探索这种方法的力量是不可行的,因为它需要大量的近乎完美的量子。在这里,我们采用了最多36吨的精确量子计算机,以执行具有单个和成对粒子的2D和3D原子的深层但柔软的曲线算法。从基态制备和能量估计到散射和电离的动力学,探索了一系列任务。我们评估了分裂操作员QFT(SO-QFT)哈密顿模拟范式中的各种方法,包括先前在理论论文中描述的协议以及我们自己的新技术。尽管我们确定了某些限制和警告,但通常发现基于网格的方法表现良好。我们的结果与以下观点一致:从早期易于断层的量子计算时代开始,首先量化的范例将主要是主要的。

First quantized, grid-based methods for chemistry modelling are a natural and elegant fit for quantum computers. However, it is infeasible to use today's quantum prototypes to explore the power of this approach, because it requires a significant number of near-perfect qubits. Here we employ exactly-emulated quantum computers with up to 36 qubits, to execute deep yet resource-frugal algorithms that model 2D and 3D atoms with single and paired particles. A range of tasks is explored, from ground state preparation and energy estimation to the dynamics of scattering and ionisation; we evaluate various methods within the split-operator QFT (SO-QFT) Hamiltonian simulation paradigm, including protocols previously-described in theoretical papers as well as our own novel techniques. While we identify certain restrictions and caveats, generally the grid-based method is found to perform very well; our results are consistent with the view that first quantized paradigms will be dominant from the early fault-tolerant quantum computing era onward.

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