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O: Fachverband Oberflächenphysik
O 106: Frontiers in Electronic-Structure Theory - Focus on Electron-Phonon Interactions V (joint session O/CPP/DS/HL)
O 106.6: Vortrag
Donnerstag, 19. März 2020, 16:30–16:45, GER 38
Combining embedded mean field theory with linear-scaling density functional theory — •Joseph Prentice1,2, Robert Charlton2, Arash Mostofi2, and Peter Haynes2 — 1St Edmund Hall and Department of Materials, University of Oxford, Oxford, UK — 2Department of Materials, Department of Physics and the Thomas Young Centre, Imperial College London, London, UK
We demonstrate the capability of embedded mean field theory (EMFT) within the linear-scaling density-functional theory code ONETEP, which enables DFT-in-DFT quantum embedding calculations on systems containing thousands of atoms at a fraction of the cost of a full calculation. We perform simulations on a wide range of systems from molecules to complex nanostructures to demonstrate the performance of our implementation with respect to accuracy and efficiency. This work paves the way for the application of this class of quantum embedding method to large-scale systems that are beyond the reach of existing implementations.