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Title: A practical guide to density matrix embedding theory in quantum chemistry

Density matrix embedding theory (DMET) (Knizia, G.; Chan, G. K.-L. Phys. Rev. Lett. 2012, 109, 186404) provides a theoretical framework to treat finite fragments in the presence of a surrounding molecular or bulk environment, even when there is significant correlation or entanglement between the two. In this work, we give a practically oriented and explicit description of the numerical and theoretical formulation of DMET. Here, we also describe in detail how to perform self-consistent DMET optimizations. We explore different embedding strategies with and without a self-consistency condition in hydrogen rings, beryllium rings, and a sample SN2 reaction.
Authors:
 [1] ;  [1] ;  [1] ;  [1]
  1. Princeton Univ., Princeton, NJ (United States)
Publication Date:
Grant/Contract Number:
SC0010530
Type:
Published Article
Journal Name:
Journal of Chemical Theory and Computation
Additional Journal Information:
Journal Volume: 12; Journal Issue: 6; Journal ID: ISSN 1549-9618
Publisher:
American Chemical Society
Research Org:
Princeton Univ., NJ (United States)
Sponsoring Org:
USDOE
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; 74 ATOMIC AND MOLECULAR PHYSICS
OSTI Identifier:
1254515
Alternate Identifier(s):
OSTI ID: 1257267; OSTI ID: 1258032

Wouters, Sebastian, Jimenez-Hoyos, Carlos A., Sun, Qiming, and Chan, Garnet K.-L.. A practical guide to density matrix embedding theory in quantum chemistry. United States: N. p., Web. doi:10.1021/acs.jctc.6b00316.
Wouters, Sebastian, Jimenez-Hoyos, Carlos A., Sun, Qiming, & Chan, Garnet K.-L.. A practical guide to density matrix embedding theory in quantum chemistry. United States. doi:10.1021/acs.jctc.6b00316.
Wouters, Sebastian, Jimenez-Hoyos, Carlos A., Sun, Qiming, and Chan, Garnet K.-L.. 2016. "A practical guide to density matrix embedding theory in quantum chemistry". United States. doi:10.1021/acs.jctc.6b00316.
@article{osti_1254515,
title = {A practical guide to density matrix embedding theory in quantum chemistry},
author = {Wouters, Sebastian and Jimenez-Hoyos, Carlos A. and Sun, Qiming and Chan, Garnet K.-L.},
abstractNote = {Density matrix embedding theory (DMET) (Knizia, G.; Chan, G. K.-L. Phys. Rev. Lett. 2012, 109, 186404) provides a theoretical framework to treat finite fragments in the presence of a surrounding molecular or bulk environment, even when there is significant correlation or entanglement between the two. In this work, we give a practically oriented and explicit description of the numerical and theoretical formulation of DMET. Here, we also describe in detail how to perform self-consistent DMET optimizations. We explore different embedding strategies with and without a self-consistency condition in hydrogen rings, beryllium rings, and a sample SN2 reaction.},
doi = {10.1021/acs.jctc.6b00316},
journal = {Journal of Chemical Theory and Computation},
number = 6,
volume = 12,
place = {United States},
year = {2016},
month = {5}
}