期刊
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
卷 12, 期 6, 页码 2706-2719出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jctc.6b00316
关键词
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资金
- King Baudouin Foundation
- Belgian-American Educational Foundation
- U.S. Department of Energy [DE-SC0010530]
- Simons Foundation through the Simons Collaboration on the Many-Electron Problem
- U.S. Department of Energy (DOE) [DE-SC0010530] Funding Source: U.S. Department of Energy (DOE)
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.
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