论文标题
局部量子状态的动力折叠
Dynamical downfolding for localized quantum states
论文作者
论文摘要
我们介绍了一种处理本体弱相关的宿主培养基中局部相关电子状态的方法。在这里，环境在相关的子空间上动态折叠。它是通过使用多体扰动理论评估的一个和两个准粒子相互作用项的重新归一化来捕获的。我们概述了如何通过超出静态极限近似来考虑动态效应的策略。此外，我们引入了有效的随机实现，该实施能够以最低的计算成本来用大量电子处理主机环境。对于小的显式相关子空间，动态效应至关重要。我们通过在钻石中带负电荷的NV中心缺陷中重现光学激发来证明这种方法，这些缺陷与实验结果非常吻合。
We introduce an approach to treat localized correlated electronic states in the otherwise weakly correlated host medium. Here, the environment is dynamically downfolded on the correlated subspace. It is captured via renormalization of one and two quasiparticle interaction terms which are evaluated using many-body perturbation theory. We outline the strategy on how to take the dynamical effects into account by going beyond the static limit approximation. Further, we introduce an efficient stochastic implementation that enables treating the host environment with a large number of electrons at a minimal computational cost. For small explicitly correlated subspace, the dynamical effects are critical. We demonstrate the methodology by reproducing optical excitations in the negatively charged NV center defect in diamond, that are in excellent agreement with experimental results.
