用于捕捉固体中非局域电子关联的相互作用浴动力学嵌入方法
Interacting-bath dynamical embedding for capturing non-local electron correlation in solids
AI总结：
本研究提出一种新的格林函数嵌入从头算公式ibDET，通过带两粒子相互作用的浴表示与高效实轴耦合簇求解器计算自能，结合GW理论可准确模拟多种材料光谱，还能量化非局域电子关联作用、解决金属钠带宽窄化争议。
摘要：
固体电子结构的定量模拟需要同等处理局域和非局域电子关联。我们提出了一种新的格林函数嵌入的从头算公式，与使用非相互作用浴的动力学平均场理论不同，该公式以可系统改进的方式推导具有一般两粒子相互作用的浴表示。由此产生的相互作用浴动力学嵌入理论（ibDET）利用高效的实轴耦合簇求解器来自能计算，以大幅降低的成本趋近全系统极限。当与GW理论结合时，GW+ibDET在一系列半导体、绝缘和金属材料的光谱特性上与实验结果取得了良好一致性。我们的方法还能够量化非局域电子关联在决定材料特性中的作用，并解决关于金属钠带宽窄化的长期争议。
英文摘要：
Quantitative simulation of electronic structure of solids requires treating local and non-local electron correlations on an equal footing. We present a new ab initio formulation of Green's function embedding which, unlike dynamical mean-field theory that uses non-interacting bath, derives bath representation with general two-particle interactions in a systematically improvable manner. The resulting interacting-bath dynamical embedding theory (ibDET) utilizes an efficient real-axis coupled-cluster solver to compute the self-energy, approaching the full system limit at much reduced cost. When combined with the GW theory, GW+ibDET achieves good agreement with experimental spectral properties across a range of semiconducting, insulating and metallic materials. Our approach also enables quantifying the role of non-local electron correlation in determining material properties and addressing the long-standing debate on the bandwidth narrowing of metallic sodium.
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