A Practical Guide to Density Matrix Embedding Theory in Quantum Chemistry

作者：Wouters Sebastian; Jimenez Hoyos Carlos A; Sun Qiming; Chan Garnet K L

来源：Journal of Chemical Theory and Computation, 2016, 12(6): 2706-2719.

DOI：10.1021/acs.jctc.6b00316

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.

• 出版日期2016-6