Evaluation of van der Waals density functionals for layered materials

Tawfik, SA; Gould, T; Stampfl, C; Ford, MJ

Evaluation of van der Waals density functionals for layered materials

Tawfik, SA

Gould, T Stampfl, C Ford, MJ

Permalink

Publication Type:: Journal Article
Citation:: Physical Review Materials, 2018, 2 (3)
Issue Date:: 2018-03-22

Open Access

Copyright Clearance Process

Recently Added
In Progress
Open Access

This item is open access.

Adobe PDF

Download Submitted VersionAdobe PDF (542.07 kB)

View on publisher's site

View statistics

Full metadata record

Field	Value	Language
dc.contributor.author	Tawfik, SA https://orcid.org/0000-0003-3592-1419	en_US
dc.contributor.author	Gould, T	en_US
dc.contributor.author	Stampfl, C	en_US
dc.contributor.author	Ford, MJ https://orcid.org/0000-0002-8595-5900	en_US
dc.date.issued	2018-03-22	en_US
dc.identifier.citation	Physical Review Materials, 2018, 2 (3)	en_US
dc.identifier.uri	http://hdl.handle.net/10453/130331
dc.description.abstract	© 2018 American Physical Society. In 2012, Björkman et al. posed the question "Are we van der Waals ready?" [T. Björkman, J. Phys.: Condens. Matter 24, 424218 (2012)JCOMEL0953-898410.1088/0953-8984/24/42/424218] about the ability of ab initio modeling to reproduce van der Waals (vdW) dispersion forces in layered materials. The answer at that time was no, however. Here we report on a new generation of vdW dispersion models and show that one, i.e., the fractionally ionic atom theory with many-body dispersions, offers close to quantitative predictions for layered structures. Furthermore, it does so from a qualitatively correct picture of dispersion forces. Other methods, such as D3 and optB88vdW, also work well, albeit with some exceptions. We thus argue that we are nearly vdW ready and that some modern dispersion methods are accurate enough to be used for nanomaterial prediction, albeit with some caution required.	en_US
dc.relation.ispartof	Physical Review Materials	en_US
dc.relation.isbasedon	10.1103/PhysRevMaterials.2.034005	en_US
dc.title	Evaluation of van der Waals density functionals for layered materials	en_US
dc.type	Journal Article
utslib.citation.volume	3	en_US
utslib.citation.volume	2	en_US
utslib.for	0206 Quantum Physics	en_US
pubs.embargo.period	Not known	en_US
pubs.organisational-group	/University of Technology Sydney
pubs.organisational-group	/University of Technology Sydney/DVC (Research)
pubs.organisational-group	/University of Technology Sydney/Faculty of Science
utslib.copyright.status	open_access
pubs.issue	3	en_US
pubs.publication-status	Published	en_US
pubs.volume	2	en_US

Abstract:

© 2018 American Physical Society. In 2012, Björkman et al. posed the question "Are we van der Waals ready?" [T. Björkman, J. Phys.: Condens. Matter 24, 424218 (2012)JCOMEL0953-898410.1088/0953-8984/24/42/424218] about the ability of ab initio modeling to reproduce van der Waals (vdW) dispersion forces in layered materials. The answer at that time was no, however. Here we report on a new generation of vdW dispersion models and show that one, i.e., the fractionally ionic atom theory with many-body dispersions, offers close to quantitative predictions for layered structures. Furthermore, it does so from a qualitatively correct picture of dispersion forces. Other methods, such as D3 and optB88vdW, also work well, albeit with some exceptions. We thus argue that we are nearly vdW ready and that some modern dispersion methods are accurate enough to be used for nanomaterial prediction, albeit with some caution required.

Please use this identifier to cite or link to this item:

http://hdl.handle.net/10453/130331