Combining Embedded Mean-Field Theory with Linear-Scaling Density-Functional Theory | Zendy

Joseph C. A. Prentice | Zendy; Robert J. Charlton | Zendy; Arash A. Mostofi | Zendy; Peter D. Haynes | Zendy

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Combining Embedded Mean-Field Theory with Linear-Scaling Density-Functional Theory

Author(s) -

Joseph C. A. Prentice,

Robert J. Charlton,

Arash A. Mostofi,

Peter D. Haynes

Publication year - 2019

Publication title -

journal of chemical theory and computation

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 2.001

H-Index - 185

eISSN - 1549-9626

pISSN - 1549-9618

DOI - 10.1021/acs.jctc.9b00956

Subject(s) - density functional theory , embedding , linear scale , scaling , computer science , quantum , range (aeronautics) , field (mathematics) , statistical physics , implementation , computational science , theoretical computer science , physics , mathematics , quantum mechanics , materials science , artificial intelligence , geometry , geodesy , composite material , programming language , geography , pure mathematics

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.

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