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Title: A Practical Guide to Density Matrix Embedding Theory in Quantum Chemistry

Abstract

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. We also describe in detail how to perform self-consistent DMET optimizations. Furthermore, 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. Department of Chemistry, Frick Chemistry Laboratory, Princeton University, Princeton, New Jersey 08544, United States
Publication Date:
Research Org.:
Princeton Univ., NJ (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1254515
Alternate Identifier(s):
OSTI ID: 1257267; OSTI ID: 1258032
Grant/Contract Number:  
SC0010530
Resource Type:
Published Article
Journal Name:
Journal of Chemical Theory and Computation
Additional Journal Information:
Journal Name: Journal of Chemical Theory and Computation Journal Volume: 12 Journal Issue: 6; Journal ID: ISSN 1549-9618
Publisher:
American Chemical Society
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

Citation Formats

Wouters, Sebastian, Jiménez-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., 2016. Web. https://doi.org/10.1021/acs.jctc.6b00316.
Wouters, Sebastian, Jiménez-Hoyos, Carlos A., Sun, Qiming, & Chan, Garnet K. -L. A Practical Guide to Density Matrix Embedding Theory in Quantum Chemistry. United States. https://doi.org/10.1021/acs.jctc.6b00316
Wouters, Sebastian, Jiménez-Hoyos, Carlos A., Sun, Qiming, and Chan, Garnet K. -L. Thu . "A Practical Guide to Density Matrix Embedding Theory in Quantum Chemistry". United States. https://doi.org/10.1021/acs.jctc.6b00316.
@article{osti_1254515,
title = {A Practical Guide to Density Matrix Embedding Theory in Quantum Chemistry},
author = {Wouters, Sebastian and Jiménez-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. We also describe in detail how to perform self-consistent DMET optimizations. Furthermore, 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}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
https://doi.org/10.1021/acs.jctc.6b00316

Citation Metrics:
Cited by: 18 works
Citation information provided by
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