量子计算机上材料动态模拟的恒深电路

Lindsay Bassman Oftelie, Roel Van Beeumen, Ed Younis, Ethan Smith, Costin Iancu, Wibe A. de Jong
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引用次数: 21

摘要

材料的动态模拟是近期量子计算机的一个很有前途的应用。然而,目前的哈密顿模拟算法产生的电路随着模拟时间的增加而深度增长,限制了对短时间动力学的可行模拟。在这里,我们提出了一种方法,可以随着一维(1D)材料哈密顿量的特定子集的模拟时间的增加而产生深度恒定的电路,从而使模拟能够达到任意长的时间。此外,通过消除对可模拟时间步长数量的有效限制,定深电路允许将模拟分解为任意多个时间步长,从而使Trotter误差小到可以忽略不计。对于n -自旋系统,定深电路只包含\(\mathcal {O}(N^{2})\) CNOT门。这种紧凑的电路使我们能够在现有的量子硬件上成功地执行无处不在的模型的长时间动态模拟,例如横向场Ising和XY模型,用于多达5个量子比特的系统,而不需要复杂的误差缓解技术。除了能够以最小的Trotter误差对一维哈密顿量的特定子集进行长时间动态模拟外,我们的恒定深度电路还可以通过多种间接方式更广泛地推进量子计算机上的材料模拟。
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Constant-depth circuits for dynamic simulations of materials on quantum computers

Dynamic simulation of materials is a promising application for near-term quantum computers. Current algorithms for Hamiltonian simulation, however, produce circuits that grow in depth with increasing simulation time, limiting feasible simulations to short-time dynamics. Here, we present a method for generating circuits that are constant in depth with increasing simulation time for a specific subset of one-dimensional (1D) materials Hamiltonians, thereby enabling simulations out to arbitrarily long times. Furthermore, by removing the effective limit on the number of feasibly simulatable time-steps, the constant-depth circuits enable Trotter error to be made negligibly small by allowing simulations to be broken into arbitrarily many time-steps. For an N-spin system, the constant-depth circuit contains only \(\mathcal {O}(N^{2})\) CNOT gates. Such compact circuits enable us to successfully execute long-time dynamic simulation of ubiquitous models, such as the transverse field Ising and XY models, on current quantum hardware for systems of up to 5 qubits without the need for complex error mitigation techniques. Aside from enabling long-time dynamic simulations with minimal Trotter error for a specific subset of 1D Hamiltonians, our constant-depth circuits can advance materials simulations on quantum computers more broadly in a number of indirect ways.

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期刊介绍: Journal of Materials Science: Materials Theory publishes all areas of theoretical materials science and related computational methods. The scope covers mechanical, physical and chemical problems in metals and alloys, ceramics, polymers, functional and biological materials at all scales and addresses the structure, synthesis and properties of materials. Proposing novel theoretical concepts, models, and/or mathematical and computational formalisms to advance state-of-the-art technology is critical for submission to the Journal of Materials Science: Materials Theory. The journal highly encourages contributions focusing on data-driven research, materials informatics, and the integration of theory and data analysis as new ways to predict, design, and conceptualize materials behavior.
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