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A practical guide to density matrix embedding theory in quantum chemistry

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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. We explore different embedding strategies with and without a self-consistency condition in hydrogen rings, beryllium rings, and a sample S(N)2 reaction. The source code for the calculations in this work can be obtained from https://github.com/sebwouters/qc-dmet.
Keywords
RENORMALIZATION-GROUP, WAVE-FUNCTIONS, DIMENSIONS, SYSTEMS, LATTICE

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Chicago
Wouters, Sebastian, Carlos A Jiménez-Hoyos, Qiming Sun, and Garnet K-L Chan. 2016. “A Practical Guide to Density Matrix Embedding Theory in Quantum Chemistry.” Journal of Chemical Theory and Computation 12 (6): 2706–2719.
APA
Wouters, Sebastian, Jiménez-Hoyos, C. A., Sun, Q., & Chan, G. K.-L. (2016). A practical guide to density matrix embedding theory in quantum chemistry. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 12(6), 2706–2719.
Vancouver
1.
Wouters S, Jiménez-Hoyos CA, Sun Q, Chan GK-L. A practical guide to density matrix embedding theory in quantum chemistry. JOURNAL OF CHEMICAL THEORY AND COMPUTATION. 2016;12(6):2706–19.
MLA
Wouters, Sebastian, Carlos A Jiménez-Hoyos, Qiming Sun, et al. “A Practical Guide to Density Matrix Embedding Theory in Quantum Chemistry.” JOURNAL OF CHEMICAL THEORY AND COMPUTATION 12.6 (2016): 2706–2719. Print.
@article{7262374,
  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. We explore different embedding strategies with and without a self-consistency condition in hydrogen rings, beryllium rings, and a sample S(N)2 reaction. The source code for the calculations in this work can be obtained from https://github.com/sebwouters/qc-dmet.},
  author       = {Wouters, Sebastian and Jim{\'e}nez-Hoyos, Carlos A and Sun, Qiming and Chan, Garnet K-L},
  issn         = {1549-9618},
  journal      = {JOURNAL OF CHEMICAL THEORY AND COMPUTATION},
  keyword      = {RENORMALIZATION-GROUP,WAVE-FUNCTIONS,DIMENSIONS,SYSTEMS,LATTICE},
  language     = {eng},
  number       = {6},
  pages        = {2706--2719},
  title        = {A practical guide to density matrix embedding theory in quantum chemistry},
  url          = {http://dx.doi.org/10.1021/acs.jctc.6b00316},
  volume       = {12},
  year         = {2016},
}

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