Combining embedded mean-field theory with linear-scaling density-functional theory
File(s)EMFTPaperSupplementaryInformation_ACCEPTED.pdf (120.63 KB) EMFTPaper_ACCEPTED.pdf (3.18 MB)
Supporting information
Accepted version
Author(s)
Prentice, Joseph
Charlton, Robert
Mostofi, Arash A
Haynes, Peter
Type
Journal Article
Abstract
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.
Date Issued
2019-11-25
Date Acceptance
2019-11-25
Citation
Journal of Chemical Theory and Computation, 2019, 16 (1), pp.354-365
ISSN
1549-9618
Publisher
American Chemical Society (ACS)
Start Page
354
End Page
365
Journal / Book Title
Journal of Chemical Theory and Computation
Volume
16
Issue
1
Copyright Statement
© 2019 American Chemical Society. This document is the Accepted Manuscript version of a Published Work that appeared in final form in Journal of Chemical Theory and Computation, after peer review and technical editing by the publisher. To access the final edited and published work see https://doi.org/10.1021/acs.jctc.9b00956
Sponsor
Engineering and Physical Sciences Research Council
Engineering & Physical Science Research Council (E
Engineering and Physical Sciences Research Council
Identifier
https://pubs.acs.org/doi/10.1021/acs.jctc.9b00956
Grant Number
EP/L015579/1
EP/P02209X/1
EP/L015579/1
Subjects
Science & Technology
Physical Sciences
Chemistry, Physical
Physics, Atomic, Molecular & Chemical
Chemistry
Physics
METAL-ORGANIC FRAMEWORK
MECHANICS QM/MM METHODS
CARBON NANOTUBES
LOCAL ORBITALS
PENTACENE
PERFORMANCE
ENCAPSULATION
EXPANSION
CATALYSTS
ENERGIES
0307 Theoretical and Computational Chemistry
0601 Biochemistry and Cell Biology
0803 Computer Software
Chemical Physics
Publication Status
Published online
Article Number
acs.jctc.9b00956
Date Publish Online
2019-11-25