31
IRUS Total
Downloads
  Altmetric

A two-phase Hessian approach improves the DFT relaxation of slabs

File Description SizeFormat 
published.pdfPublished version1.2 MBAdobe PDFView/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