论文标题
周期材料的变分量子模拟
Variational Quantum Simulation for Periodic Materials
论文作者
论文摘要
我们提出了一种量子古典杂种算法，该算法模拟了周期系统（例如基态和准粒子带结构）的电子结构。通过扩展统一的耦合簇（UCC）理论以在任意维度中描述晶体，对于氢链，我们从数值上证明，在量子电路上实现的UCC ANSATZ可以通过与整个势能曲线的整个范围内的精确对角度相偏差成功地优化。此外，通过使用量子子空间膨胀方法，在这种方法中，我们将线性响应状态内的希尔伯特空间截断为基态的线性响应状态，将准粒子带结构计算为充电激发态。我们的工作建立了快速发展的量子技术与现代材料科学之间的强大界面。
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.
