We describe an efficient quantum embedding framework for realistic ab initio density matrix embedding theory (DMET) calculations in solids. We discuss in detail the choice of orbitals and mapping to a lattice, treatment of the virtual space and bath truncation, and the lattice-to-embedded integral transformation. We apply DMET in this ab initio framework to a hexagonal boron nitride monolayer, crystalline silicon, and nickel monoxide in the antiferromagnetic phase, using large embedded clusters with up to 300 embedding orbitals. We demonstrate our formulation of ab initio DMET in the computation of ground-state properties such as the total energy, equation of state, magnetic moment, and correlation functions.

中文翻译：

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周期系统中从头算起量子嵌入的有效实现：密度矩阵嵌入理论。

我们描述了一种用于固体中从头算密度矩阵嵌入理论（DMET）计算的有效量子嵌入框架。我们详细讨论了轨道的选择以及到晶格的映射，虚拟空间和浴截断的处理，以及晶格到嵌入的积分变换。我们在从头开始的框架中将DMET应用于反铁磁相中的六方氮化硼单层，晶体硅和一氧化镍，使用具有多达300个嵌入轨道的大型嵌入簇。我们在计算基态属性（例如总能量，状态方程，磁矩和相关函数）时演示了从头算DMET的公式。