Imperial College London


Faculty of EngineeringDepartment of Materials

Professor of Theory and Simulation of Materials



+44 (0)20 7594 8154a.mostofi Website




Bessemer B332Royal School of MinesSouth Kensington Campus






BibTex format

author = {Prentice, J and Charlton, R and Mostofi, AA and Haynes, P},
doi = {10.1021/acs.jctc.9b00956},
journal = {Journal of Chemical Theory and Computation},
pages = {354--365},
title = {Combining embedded mean-field theory with linear-scaling density-functional theory},
url = {},
volume = {16},
year = {2019}

RIS format (EndNote, RefMan)

AB - 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.
AU - Prentice,J
AU - Charlton,R
AU - Mostofi,AA
AU - Haynes,P
DO - 10.1021/acs.jctc.9b00956
EP - 365
PY - 2019///
SN - 1549-9618
SP - 354
TI - Combining embedded mean-field theory with linear-scaling density-functional theory
T2 - Journal of Chemical Theory and Computation
UR -
UR -
UR -
VL - 16
ER -