论文标题
使用量子计算机的密度降低密度矩阵的强烈收缩的N电子态扰动理论
Strongly Contracted N-Electron Valence State Perturbation Theory Using Reduced Density Matrices from a Quantum Computer
论文作者
论文摘要
我们介绍了QRDM-NEVPT2：强大收缩的N-电子价状态$ 2^{nd} $ - 订购扰动理论（SC-NEVPT2）的杂种量子经典实现，其中完整的主动空间配置（CASCI）步骤（CASCI）步骤（CASCI）步骤（CASCI）捕获静态校正效果，替换了量级计算，以量化计算。随后，在量子设备上测得的N颗粒还原密度矩阵（N-RDMS）直接在经典的SC-NEVPT2计算中使用，该计算恢复了大约恢复剩余的动态电子相关效应。我们还讨论了累积扩展的使用以近似整个4-RDM矩阵或仅其零。除了无噪声的状态矢量量子模拟外，我们首次证明了杂种量子量子的多次扰动理论计算，并在量子计算机上执行量子部分。
We introduce QRDM-NEVPT2: a hybrid quantum-classical implementation of strongly-contracted N-electron Valence State $2^{nd}$-order Perturbation Theory (SC-NEVPT2), in which the Complete Active Space Configuration Interaction (CASCI) step, capturing static correlation effects, is replaced by a simulation performed on a quantum computer. Subsequently, n-particle Reduced Density Matrices (n-RDMs) measured on a quantum device are used directly in a classical SC-NEVPT2 calculation, which recovers remaining dynamic electron correlation effects approximately. We also discuss the use of the cumulant expansion to approximate the whole 4-RDM matrix or only its zeros. In addition to noiseless state-vector quantum simulations, we demonstrate, for the first time, a hybrid quantum-classical multi-reference perturbation theory calculation, with the quantum part performed on a quantum computer.
