Dresden 2020 – scientific programme

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 99: Frontiers in Electronic-Structure Theory - Focus on Electron-Phonon Interactions V (joint session O/CPP/DS/HL)

CPP 99.6: Talk

Thursday, March 19, 2020, 16:30–16:45, GER 38

Combining embedded mean field theory with linear-scaling density functional theory — •Joseph Prentice^1,2, 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.