Projection-based quantum embedding methodologies provide a framework for performing DFT-in-DFT and wavefunction-in-density functional theory (WF-in-DFT) calculations. Quantum embedding with absolute localization, where the density of each subsystem is expanded in only the basis functions associated with the atoms of that subsystem, has been previously implemented by our group and applied to study the ground-state properties of molecules and solids<sup> </sup>as well as the excited-excited properties of molecules.<br/><br/>In this work, we use absolute localization to study the band gap of solids and optical property of point defects. Absolute localization provides significantly improved computational efficiency for WF-in-DFT calculations by reducing the number of orbitals in the WF calculation while retains high accuracy. We demonstrate the computational efficiency and accuracy for metal oxide systems and point defects in diamond. This methodology will open the door to better than DFT accuracy for a wide range of solid materials.

Projection-based density functional embedding in solids

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.