A Practical Guide to Density Matrix Embedding Theory in Quantum Chemistry
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- 作者：Sebastian Wouters ; Carlos A. Jiménez-Hoyos ; Qiming Sun ; Garnet K.-L. Chan
- 刊名：Journal of Chemical Theory and Computation
- 出版年：2016
- 出版时间：June 14, 2016
- 年：2016
- 卷：12
- 期：6
- 页码：2706-2719
- 全文大小：760K
- 年卷期：0
- ISSN：1549-9626
文摘
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 SN2 reaction. The source code for the calculations in this work can be obtained from https://github.com/sebwouters/qc-dmet.