title: A Practical Guide to Density Matrix Embedding Theory in Quantum Chemistry.
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 SN2 reaction. The source code for the calculations in this work can be obtained from https://github.com/sebwouters/qc-dmet .
authors.affiliation: Department of Chemistry, Frick Chemistry Laboratory, Princeton University , Princeton, New Jersey 08544, United States.
authors.forename: Sebastian
authors.initials: S
authors.lastname: Wouters
authors.affiliation: Department of Chemistry, Frick Chemistry Laboratory, Princeton University , Princeton, New Jersey 08544, United States.
authors.forename: Carlos A
authors.initials: CA
authors.lastname: Jiménez-Hoyos
authors.affiliation: Department of Chemistry, Frick Chemistry Laboratory, Princeton University , Princeton, New Jersey 08544, United States.
authors.forename: Qiming
authors.initials: Q
authors.lastname: Sun
authors.affiliation: Department of Chemistry, Frick Chemistry Laboratory, Princeton University , Princeton, New Jersey 08544, United States.
authors.forename: Garnet K-L
authors.initials: GK
authors.lastname: Chan
mesh_terms: D000465:Algorithms; D001608:Beryllium / Q000737:chemistry; D006859:Hydrogen / Q000737:chemistry; D011789:Quantum Theory; D013816:Thermodynamics
chemical_list: D006859:Hydrogen; D001608:Beryllium