Work

A Practical Guide to Density Matrix Embedding Theory in Quantum Chemistry

Year: 2016

Type: article

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 .

Source: Journal of Chemical Theory and Computation

DOI: 10.1021/acs.jctc.6b00316

Authors: Sebastian Wouters, Carlos A. Jiménez-Hoyos, Qiming Sun, Garnet K.-L. Chan

Institution: Princeton University

Language: English

Topic: Advanced Chemical Physics Studies

Subfield: Atomic and Molecular Physics, and Optics

Field: Physics and Astronomy

Domain: Physical Sciences

Open Access status: hybrid

Estimated APC paid: $4,500