most citedEfficient Implementation of Ab Initio Quantum Embedding in Periodic Systems: Density Matrix Embedding Theory

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cond-mat.str-el2019★ 150 cited

Efficient Implementation of Ab Initio Quantum Embedding in Periodic Systems: Density Matrix Embedding Theory

Zhi-Hao Cui, Tianyu Zhu, Garnet Kin-Lic Chan

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…