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arXiv 2211.09243cond-mat.str-elphysics.comp-ph
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扭曲双层石墨烯的相互作用模型:一种量子化学方法

Interacting models for twisted bilayer graphene: a quantum chemistry approach

Fabian M. Faulstich, Kevin D. Stubbs, Qinyi Zhu, Tomohiro Soejima, Rohit Dilip, Huanchen Zhai, Raehyun Kim, Michael P. Zaletel, Garnet Kin-Lic Chan, Lin Lin

AI总结:

本研究采用多种量子化学方法研究魔角扭曲双层石墨烯的相互作用IBM模型,提出规范不变形式检测对称性破缺,并在整数及近整数填充下揭示了基态的对称性破缺相与低熵特性。

摘要:

近年来,魔角扭曲双层石墨烯(TBG)中关联态的本质受到了广泛关注。我们使用一套量子化学方法对TBG的相互作用Bistritzer-MacDonald(IBM)模型进行了数值研究,包括Hartree-Fock、耦合簇单双激发(CCSD)和微扰三激发(CCSD(T)),以及密度矩阵重整化群方法(DMRG)的量子化学形式。我们对TBG的处理不依赖于规范选择,因此我们提出了一种新的规范不变形式来检测相互作用模型中的自发对称性破缺。为了对我们的方法进行基准测试,我们专注于一个简化的无自旋、无谷IBM模型。在整数填充($ν=0$)下,所有数值方法在能量和$C_{2z} \mathcal{T}$对称性破缺方面均保持一致。此外,作为基准测试的一部分,我们探讨了在IBM模型中消除“重复计数”的不同方案的影响。我们在整数填充下的结果表明,在未来的TBG系统研究中可能需要对不同的IBM模型进行交叉验证。在整数填充下对方法进行基准测试后,我们对整数填充附近($|ν|< 0.2$)的IBM模型进行了首次系统研究。在这种状态下,我们发现基态可以处于金属和$C_{2z} \mathcal{T}$对称性破缺相。基态似乎具有低熵,因此可以相对较好地用单个Slater行列式来近似。此外,在近整数填充状态下,我们观察到许多能量非常接近基态能量的低熵态。

英文摘要:

The nature of correlated states in twisted bilayer graphene (TBG) at the magic angle has received intense attention in recent years. We present a numerical study of an interacting Bistritzer-MacDonald (IBM) model of TBG using a suite of methods in quantum chemistry, including Hartree-Fock, coupled cluster singles, doubles (CCSD), and perturbative triples (CCSD(T)), as well as a quantum chemistry formulation of the density matrix renormalization group method (DMRG). Our treatment of TBG is agnostic to gauge choices, and hence we present a new gauge-invariant formulation to detect the spontaneous symmetry breaking in interacting models. To benchmark our approach, we focus on a simplified spinless, valleyless IBM model. At integer filling ($ν=0$), all numerical methods agree in terms of energy and $C_{2z} \mathcal{T}$ symmetry breaking. Additionally, as part of our benchmarking, we explore the impact of different schemes for removing ``double-counting'' in the IBM model. Our results at integer filling suggest that cross-validation of different IBM models may be needed for future studies of the TBG system. After benchmarking our approach at integer filling, we perform the first systematic study of the IBM model near integer filling (for $|ν|< 0.2$). In this regime, we find that the ground state can be in a metallic and $C_{2z} \mathcal{T}$ symmetry breaking phase. The ground state appears to have low entropy, and therefore can be relatively well approximated by a single Slater determinant. Furthermore, we observe many low entropy states with energies very close to the ground state energy in the near integer filling regime.

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