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

Journal Article · · Journal of Chemical Theory and Computation
 [1];  [1];  [1];  [1]
  1. Department of Chemistry, Frick Chemistry Laboratory, Princeton University, Princeton, New Jersey 08544, United States
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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.

Research Organization:
Princeton Univ., NJ (United States)
Sponsoring Organization:
USDOE
Grant/Contract Number:
SC0010530
OSTI ID:
1254515
Alternate ID(s):
OSTI ID: 1257267; OSTI ID: 1258032
Journal Information:
Journal of Chemical Theory and Computation, Journal Name: Journal of Chemical Theory and Computation Vol. 12 Journal Issue: 6; ISSN 1549-9618
Publisher:
American Chemical SocietyCopyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 115 works
Citation information provided by
Web of Science

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