A two-phase Hessian approach improves the DFT relaxation of slabs
File(s)
Published version
Author(s)
Davies, Peter Anthony Gwynn
Foulkes, WMC
Type
Journal Article
Abstract
A two-phase Hessian approach to DFT slab relaxation of slabs has been implemented and tested. It addresses weaknesses in the modified Broyden and Pfrommer BFGS algorithms specific to relaxing slabs. Complete Hessian and then inverse Hessian matrices with no strain/stress components are first constructed at high force signal-to-noise ratios with no accompanying relaxation. In a second phase the static inverse Hessian is used to relax the slab down to a low force tolerance.
Date Issued
2018-07-06
Date Acceptance
2018-06-19
Citation
Journal of Physics: Condensed Matter, 2018, 30 (31), pp.315901-315901
ISSN
0953-8984
Publisher
IOP Publishing
Start Page
315901
End Page
315901
Journal / Book Title
Journal of Physics: Condensed Matter
Volume
30
Issue
31
Copyright Statement
© 2018 IOP Publishing Ltd. Original content from this work may be used under the terms of the Creative Commons Attribution 3.0 licence. Any further distribution of this work must maintain attribution to the author(s) and the title of the work, journal citation and DOI.
License URL
Identifier
http://iopscience.iop.org/article/10.1088/1361-648X/aacd79
Subjects
Science & Technology
Physical Sciences
Physics, Condensed Matter
Physics
condensed matter theory
density functional theory
slab relaxation
BFGS
Broyden
computational methods
1ST PRINCIPLES
BROYDEN METHOD
CONVERGENCE
0204 Condensed Matter Physics
0912 Materials Engineering
1007 Nanotechnology
Fluids & Plasmas
Publication Status
Published
Article Number
315901
Date Publish Online
2018-06-19