平面波Kohn-Sham轨道顶部的DMRG：缺陷氮化硼的研究
DMRG on top of plane-wave Kohn-Sham orbitals: case study of defected boron nitride
摘要：
在本文中，我们分析了固有的多参考密度矩阵重整化群（DMRG）的计算周期Kohn-Sham密度泛函理论（DFT）的顶部，使用完全活性空间（CAS）的方法的数值方面。根据与哈密顿矩阵元的计算和活性空间的构建相关的技术大纲，我们通过研究嵌入具有突出的多参考特征的单个硼空位点缺陷的六方氮化硼（hBN）纳米片的垂直多体能谱来说明框架的潜力。我们调查的一致性的DMRG能谱的角度来看，样本大小，基础大小，和积极的空间选择协议。从标准的量子化学原子中心的基础上计算和平面波基础上的同行得到的结果显示出良好的一致性。此外，我们还讨论了周期片的谱，它与有限团簇的外推数据符合得很好。这些结果为将DMRG方法应用于扩展相关固态系统（例如宽带隙半导体中的点量子位）铺平了道路。
英文摘要：
In this paper, we analyze the numerical aspects of the inherently multi-reference density matrix renormalization group (DMRG) calculations on top of the periodic Kohn-Sham density functional theory (DFT) using the complete active space (CAS) approach. Following the technical outline related to the computation of the Hamiltonian matrix elements and to the construction of the active space, we illustrate the potential of the framework by studying the vertical many-body energy spectrum of hexagonal boron nitride (hBN) nano-flakes embedding a single boron vacancy point defect with prominent multi-reference character. We investigate the consistency of the DMRG energy spectrum from the perspective of sample size, basis size, and active space selection protocol. Results obtained from standard quantum chemical atom-centered basis calculations and plane-wave based counterparts show excellent agreement. Furthermore, we also discuss the spectrum of the periodic sheet which is in good agreement with extrapolated data of finite clusters. These results pave the way toward applying DMRG method in extended correlated solid state systems, such as point qubit in wide band gap semiconductors.
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