论文标题
开放壳分子和固体缺陷的地面和激发态的旋转叶骨盐方程方法
Spin-flip Bethe-Salpeter equation approach for ground and excited states of open-shell molecules and defects in solids
论文作者
论文摘要
在电子结构方法中描述的开放式壳系统，例如磁分子或具有三重态基态的缺陷，但对于量子信息应用非常感兴趣。我们演示了伯特氨基盐方程中的自旋叉方法，以计算开放壳分子的地面和激发状态和固定固体。该方法在周期性的边界条件下工作，无需嵌入或选择子空间。我们对乙烯的扭转电位 - 能量表面的基准结果以及钻石NV $^{ - } $中心的光激发与文献表现出极好的一致性，以及低或中等水平的自旋污染。
Open-shell systems such as magnetic molecules or defects with a triplet ground state are challenging to describe in electronic structure methods, but are of great interest for quantum information applications. We demonstrate a spin-flip approach within the Bethe-Salpeter equation to calculate ground and excited states of open-shell molecules and defected solids. The approach works in periodic boundary conditions without any need for embedding or selection of a subspace. Our benchmark results for the torsion potential-energy surface of ethylene and the optical excitations of the diamond NV$^{-}$ center show excellent agreement with the literature, and a low or moderate level of spin contamination.
