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A two-phase Hessian approach improves the DFT relaxation of slabs
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published.pdf | Published version | 1.2 MB | Adobe PDF | View/Open |
Title: | A two-phase Hessian approach improves the DFT relaxation of slabs |
Authors: | Davies, PAG Foulkes, WMC |
Item 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. |
Issue Date: | 6-Jul-2018 |
Date of Acceptance: | 19-Jun-2018 |
URI: | http://hdl.handle.net/10044/1/61601 |
DOI: | https://dx.doi.org/10.1088/1361-648X/aacd79 |
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. |
Keywords: | 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 |
Online Publication Date: | 2018-06-19 |
Appears in Collections: | Condensed Matter Theory Physics Faculty of Natural Sciences |