论文标题
根据第一原则构建的紧密结合基础的自我能量校正的可转移性
Transferability of self-energy correction in tight-binding basis constructed from first principles
论文作者
论文摘要
我们在这项工作中证明了Kohn-Sham（KS）单个粒子状态从较小到较大的系统的自我能量（SE）校正（SE）的可传递性，当时是通过KS状态构建的局部轨道绘制的。该方法导致了SE校正的结核病框架，在该框架中，发现TB参数的SEC映射可以从较小的相似形态的较小系统转移到较大的系统，从而导致计算廉价的方法在具有相当高准确性的大型系统中估算SEC。该方案已在石墨烯和六角硼的氮化物和六角硼的绝缘，半导体和磁性纳米骨中得到证明，其中SEC倾向于增强单个PI键，从而导致电荷从边缘转移到块状。另外，在磁性双方系统中，SEC倾向于增强公共间自旋分离。因此，提出的方案有望估算大型系统的带隙的SEC，而无需明确计算KS单粒子水平的SEC，这可以在计算上昂贵。
We demonstrate in this work the transferability of self-energy(SE) correction(SEC) of Kohn-Sham(KS) single particle states from smaller to larger systems, when mapped through localized orbitals constructed from the KS states. The approach results in a SE corrected TB framework, within which, the mapping of SEC of TB parameters is found to be transferable from smaller to larger systems of similar morphology, leading to a computationally inexpensive approach for estimation of SEC in large systems with reasonably high accuracy. The scheme has been demonstrated in insulating, semiconducting and magnetic nanoribbons of graphene and hexagonal boron nitride, where SEC tends to strengthen the individual pi bonds, leading to transfer of charge from edge to bulk. Additionally in magnetic bipartite systems SEC tends to enhance inter-sublattice spin separation. The proposed scheme thus promises to enable estimation of SEC of band-gaps of large systems without needing to explicitly calculate SEC of KS single particle levels which can be computationally prohibitively expensive.
