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Density Matrix Embedding: A Strong-Coupling Quantum Embedding Theory

Knizia, Gerald and Chan, Garnet Kin-Lic (2013) Density Matrix Embedding: A Strong-Coupling Quantum Embedding Theory. Journal of Chemical Theory and Computation, 9 (3). pp. 1428-1432. ISSN 1549-9618. doi:10.1021/ct301044e.

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We extend our density matrix embedding theory (DMET) [Phys. Rev. Lett.2012, 109, 186404] from lattice models to the full chemical Hamiltonian. DMET allows the many-body embedding of arbitrary fragments of a quantum system, even when such fragments are open systems and strongly coupled to their environment (e.g., by covalent bonds). In DMET, empirical approaches to strong coupling, such as link atoms or boundary regions, are replaced by a small, rigorous quantum bath designed to reproduce the entanglement between a fragment and its environment. We describe the theory and demonstrate its feasibility in strongly correlated hydrogen ring and grid models; these are not only beyond the scope of traditional embeddings but even challenge conventional quantum chemistry methods themselves. We find that DMET correctly describes the notoriously difficult symmetric dissociation of a 4 × 3 hydrogen atom grid, even when the treated fragments are as small as single hydrogen atoms. We expect that DMET will open up new ways of treating complex strongly coupled, strongly correlated systems in terms of their individual fragments.

Item Type:Article
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URLURL TypeDescription Version
Knizia, Gerald0000-0002-7163-4823
Chan, Garnet Kin-Lic0000-0001-8009-6038
Additional Information:© 2013 American Chemical Society. Received: November 28, 2012. Published: February 21, 2013. This work was supported by the Department of Energy, Office of Science, through Grant No. DE-FG02-07ER46432 and the Computational Materials Science Network (DE-SC0006613).
Funding AgencyGrant Number
Department of Energy (DOE)DE-FG02-07ER46432
Department of Energy (DOE)DE-SC0006613
Issue or Number:3
Record Number:CaltechAUTHORS:20170125-131915766
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:73724
Deposited By: Donna Wrublewski
Deposited On:25 Jan 2017 23:45
Last Modified:11 Nov 2021 05:21

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