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

Cui, Zhi-Hao and Zhu, Tianyu and Chan, Garnet Kin-Lic (2020) Efficient Implementation of Ab Initio Quantum Embedding in Periodic Systems: Density Matrix Embedding Theory. Journal of Chemical Theory and Computation, 16 (1). pp. 119-129. ISSN 1549-9618. doi:10.1021/acs.jctc.9b00933.

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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.

Item Type:Article
Related URLs:
URLURL TypeDescription Paper
Cui, Zhi-Hao0000-0002-7389-4063
Zhu, Tianyu0000-0003-2061-3237
Chan, Garnet Kin-Lic0000-0001-8009-6038
Additional Information:© 2019 American Chemical Society. Received: September 19, 2019; Published: December 9, 2019. We thank James McClain for providing CCSD data on the EOS of Si, Lin Lin and Yang Gao for helpful discussions and Mario Motta for helpful comments on the manuscript. This work is partially supported by US Department of Energy via award no. DE-SC19390. Additional support was provided by the Simons Foundation via an Investigatorship and through the Simons Collaboration on the Many-Electron Problem. The authors declare no competing financial interest.
Funding AgencyGrant Number
Department of Energy (DOE)DE-SC19390
Simons FoundationUNSPECIFIED
Issue or Number:1
Record Number:CaltechAUTHORS:20191209-135212204
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Official Citation:Efficient Implementation of Ab Initio Quantum Embedding in Periodic Systems: Density Matrix Embedding Theory. Zhi-Hao Cui, Tianyu Zhu, and Garnet Kin-Lic Chan. Journal of Chemical Theory and Computation 2020 16 (1), 119-129; DOI: 10.1021/acs.jctc.9b00933
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:100244
Deposited By: Tony Diaz
Deposited On:09 Dec 2019 22:08
Last Modified:16 Nov 2021 17:52

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