Quantum embedding methods are ideal for describing complex chemistry localized to a small region of the total system, such as the active site of an enzyme or surface site of a heterogeneous catalyst.  Quantum embedding methodology uses a higher level of theory—such as wave function (WF) theory—for the smaller active site, while still accounting for the quantum mechanical interactions with the electrons in the surrounding environment with a more computationally tractable level of theory such as density functional theory (DFT). We have developed a projection-based quantum embedding approach for the embedding of molecular and periodic systems that is numerically exact compared to Kohn-Sham DFT,.  Furthermore, we show that our method can accurately and efficiently reproduce adsorption and reaction energies from canonical WF methods and experiments.  With Huzinaga projection-based embedding, we have shown that the exact KS-DFT calculations and accurate WF-in-DFT energies can be reproduced if both systems are described using the basis set of the full system. However, we find that improved accuracy and efficiency can be obtained for WF-in-DFT if the subsystems are only described in basis functions associated with that subsystem.  We have found this approach to be highly accurate and significantly cheaper due to the use of a much reduced basis set for the WF region, and it is broadly applicable to a large number of chemical systems.   This methodology opens the door for highly accurate, yet computationally cheap calculations for surfaces, metal organic frameworks, and other large systems.  In this work we will discuss recent progress on quantum embedding and show results for performing these calculations on metal organic frameworks. <br/>

Projection-based quantum embedding: Theory and applications to metal organic frameworks

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.