We describe an efficient quantum embedding framework for realistic ab initio density matrix embedding (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.
Ab Initio Many Body Quantum Embedding and Local Correlation in Crystalline Materials using Interpolative Separable Density Fitting
Division of Chemistry and Chemical Engineering, California Institute of Technology（加州理工学院化学与化学工程系）；Marcus Center for Theoretical Chemistry, California Institute of Technology（加州理工学院马库斯理论化学中心）；Qingdao Institute for Theoretical and Computational Sciences and Center for Optics Research and Engineering, Shandong University（山东大学青岛理论与计算科学研究所及光学研究与工程中心）；Division of Engineering and Applied Sciences, California Institute of Technology（加州理工学院工程与应用科学系）；Department of Chemistry and Biochemistry, University of Maryland, College Park（马里兰大学帕克分校化学与生物化学系）；Institute for Physical Science and Technology, University of Maryland, College Park（马里兰大学帕克分校物理科学与技术研究所）
Rigorous ab initio quantum embedding for quantum chemistry using Green's function theory: screened interaction, non-local self-energy relaxation, orbital basis, and chemical accuracy
Electronic correlations and dynamical screening with ab initio quantum embedding
Center for Computational Quantum Physics, Flatiron Institute（Flatiron Institute 计算量子物理中心）；Department of Physics, University of Fribourg（弗里堡大学物理系）；Université Paris-Saclay, CNRS, CEA, Institut de Physique Théorique (IPhT)（巴黎萨克雷大学、法国国家科学研究中心、法国原子能和替代能源委员会、理论物理研究所）；Collège de France（法兰西公学院）；CPHT, CNRS, École Polytechnique, Institut Polytechnique de Paris（巴黎理工学院、法国国立高等矿业电信学校联盟、法国国家科学研究中心计算物理和理论化学中心）；Department of Quantum Matter Physics, University of Geneva（日内瓦大学量子物质物理系）
Oxygen-stripes in La0.5Ca0.5MnO3 from ab initio calculations
采用Hartree-Fock近似下的从头计算方法研究了钙钛矿型La0.5Ca0.5MnO3的电子、磁性和轨道性质.利用Radaelli等人[Phys. Rev B 55，3015（1997）]报道的实验晶体结构，我们发现了电荷有序条纹状基态。条纹的周期性和绝缘CE型磁结构与中子X射线和电子衍射实验一致。然而，详细的结构是更复杂的比简单的模型设想的Mn d-水平上的电荷和轨道顺序，并更好地描述为一个电荷密度波的氧空穴，耦合到Mn自旋/轨道顺序。
