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arXiv 2008.08694quant-phcond-mat.mtrl-sciphysics.chem-ph
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量子计算机上周期系统的动量-空间幺正耦合团簇和平移量子子空间展开

Momentum-Space Unitary Coupled Cluster and Translational Quantum Subspace Expansion for Periodic Systems on Quantum Computers

David Zsolt Manrique, Irfan T. Khan, Kentaro Yamamoto, Vijja Wichitwechkarn, David Muñoz Ramo

摘要:

我们演示了使用变分量子本征求解器(VQE)来模拟固态晶体材料。我们适应的酉耦合集群anananterior周期性的边界条件,在现实空间和动量空间表示,并直接映射复杂的集群运营商的量子线路anterior,以利用减少数量的激发运营商和哈密顿条款,由于动量守恒。为了进一步减少所需的量子资源,如UCCSD振幅的数量,电路深度,所需的量子位数和测量电路的数量,我们研究了平移量子子空间扩展方法(transQSE)的周期性哈密顿量的本地化表示。此外,我们还展示了基于点群对称性的量子比特渐变方法的周期性系统的扩展。我们比较的精度和计算成本的一系列的几何形状的一维链的二聚氢,氦和氢化锂的动量空间网格点的数量不断增加,并证明VQE计算的二维和三维氢和氦晶格。我们提出的策略,使近期量子硬件的使用进行固态模拟与变分量子算法。

英文摘要:

We demonstrate the use of the Variational Quantum Eigensolver (VQE) to simulate solid state crystalline materials. We adapt the Unitary Coupled Cluster ansatz to periodic boundary conditions in real space and momentum space representations and directly map complex cluster operators to a quantum circuit ansatz to take advantage of the reduced number of excitation operators and Hamiltonian terms due to momentum conservation. To further reduce required quantum resources, such as the number of UCCSD amplitudes, circuit depth, required number of qubits and number of measurement circuits, we investigate a translational Quantum Subspace Expansion method (TransQSE) for the localized representation of the periodic Hamiltonian. Additionally, we also demonstrate an extension of the point group symmetry based qubit tapering method to periodic systems. We compare accuracy and computational costs for a range of geometries for 1D chains of dimerized hydrogen, helium and lithium hydride with increasing number of momentum space grid points and also demonstrate VQE calculations for 2D and 3D hydrogen and helium lattices. Our presented strategies enable the use of near-term quantum hardware to perform solid state simulation with variational quantum algorithms.

机构、总结、中文摘要均由AI分析而来,可能存在错误,请以论文正文为准。

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