周期性材料的变分量子模拟
Variational Quantum Simulation for Periodic Materials
摘要：
我们提出了一个量子-经典混合算法，模拟周期系统的电子结构，如基态和准粒子能带结构。通过扩展幺正耦合团簇（UCC）理论来描述任意尺寸的晶体，对于一个氢链，我们用数值方法证明了在量子线路上实现的UCC模型可以成功地优化，在整个势能曲线范围内与精确对角化有很小的偏差.此外，通过使用量子子空间展开方法，其中我们截断希尔伯特空间内的线性响应范围内的基态，准粒子能带结构计算为带电的激发态。我们的工作在快速发展的量子技术和现代材料科学之间建立了一个强大的接口。
英文摘要：
We present a quantum-classical hybrid algorithm that simulates electronic structures of periodic systems such as ground states and quasiparticle band structures. By extending the unitary coupled cluster (UCC) theory to describe crystals in arbitrary dimensions, for a hydrogen chain, we numerically demonstrate that the UCC ansatz implemented on a quantum circuit can be successfully optimized with a small deviation from the exact diagonalization over the entire range of the potential energy curves. Furthermore, by using the quantum subspace expansion method, in which we truncate the Hilbert space within the linear response regime from the ground state, the quasiparticle band structure is computed as charged excited states. Our work establishes a powerful interface between the rapidly developing quantum technology and modern material science.
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