A Practical Guide to Density Matrix Embedding Theory in Quantum Chemistry
Journal Article
·
· Journal of Chemical Theory and Computation
- Department of Chemistry, Frick Chemistry Laboratory, Princeton University, Princeton, New Jersey 08544, United States
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
Cited by: 115 works
Citation information provided by
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