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arXiv:1909.08596 · Journal of Chemical Theory and Computation

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

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

Published Dec 9, 2019• 136 citations
arXivHTMLPDF

Abstract

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.

DOI
10.1021/acs.jctc.9b00933

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