A Practical Guide to Density Matrix Embedding Theory in Quantum Chemistry
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.
© 2016 American Chemical Society. ACS Editors' Choice - This is an open access article published under an ACS AuthorChoice License, which permits copying and redistribution of the article or any adaptations for non-commercial purposes. Received: March 28, 2016. Published: May 9, 2016. S.W. gratefully acknowledges a Gustave Boël − Sofina − B.A.E.F. postdoctoral fellowship from the King Baudouin Foundation and the Belgian−American Educational Foundation for the academic year 2014−2015. G.K.-L.C. acknowledges support from the U.S. Department of Energy through DESC0010530. Additional support was provided from the Simons Foundation through the Simons Collaboration on the Many-Electron Problem.
Accepted Version - 1603.08443.pdf
Published - acs_2Ejctc_2E6b00316.pdf