Imperial College London

Matthew Foulkes

Faculty of Natural SciencesDepartment of Physics

Professor of Physics
 
 
 
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Contact

 

+44 (0)20 7594 7607wmc.foulkes Website

 
 
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Assistant

 

Mrs Carolyn Dale +44 (0)20 7594 7579

 
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Location

 

810Blackett LaboratorySouth Kensington Campus

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Summary

 

Publications

Citation

BibTex format

@article{Davies:2018:1361-648X/aacd79,
author = {Davies, PAG and Foulkes, WMC},
doi = {1361-648X/aacd79},
journal = {Journal of Physics: Condensed Matter},
pages = {315901--315901},
title = {A two-phase Hessian approach improves the DFT relaxation of slabs},
url = {http://dx.doi.org/10.1088/1361-648X/aacd79},
volume = {30},
year = {2018}
}

RIS format (EndNote, RefMan)

TY  - JOUR
AB - 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.
AU - Davies,PAG
AU - Foulkes,WMC
DO - 1361-648X/aacd79
EP - 315901
PY - 2018///
SN - 0953-8984
SP - 315901
TI - A two-phase Hessian approach improves the DFT relaxation of slabs
T2 - Journal of Physics: Condensed Matter
UR - http://dx.doi.org/10.1088/1361-648X/aacd79
UR - http://iopscience.iop.org/article/10.1088/1361-648X/aacd79
UR - http://hdl.handle.net/10044/1/61601
VL - 30
ER -