Efficient Implementation of Ab Initio Quantum Embedding in Periodic Systems: Density Matrix Embedding Theory
Efficient Implementation of Ab Initio Quantum Embedding in Periodic Systems: Density Matrix Embedding Theory
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DOI：
10.1021/acs.jctc.9b00933
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发表时间：
2020-01-01
影响因子：
5.5
通讯作者：
Chan, Garnet Kin-Lic
中科院分区：
文献类型：
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作者：
Cui, Zhi-Hao;Zhu, Tianyu;Chan, Garnet Kin-Lic
我们描述了一个有效的量子嵌入框架，用于固体中的从头计算密度矩阵嵌入理论（DMET）计算。我们详细讨论了轨道的选择和映射到一个晶格，治疗的虚拟空间和浴截断，和晶格嵌入的积分变换。我们应用DMET在这个从头算框架中的六方氮化硼单层，晶体硅，和一氧化镍的反铁磁相，使用大嵌入式集群与多达300个嵌入轨道。我们证明了我们的从头计算DMET在计算基态性质，如总能量，状态方程，磁矩和相关函数。
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.