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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. 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. Princeton Univ., Princeton, NJ (United States)
Publication Date:
OSTI Identifier:
1258032
Grant/Contract Number:
SC0010530
Type:
Accepted Manuscript
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., Princeton, NJ (United States)
Sponsoring Org:
USDOE
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY