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Optimization with Surrogates for Electronic-Structure Calculations

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abstract
Crystal geometry relaxation is needed to get a stable crystal structure of atoms. The relaxation is achieved by rearranging the position of atoms so as to produce the lowest total energy of the system. The high cost of function evaluations in relaxation calculations usually prevents the use of standard techniques to solve the associated optimization problems. Therefore, more sophisticated approaches are necessary. This work explores the use of surrogate optimization methods for these problems and presents results for simple total-energy functionals in one-,two-, and ten-dimensions.
subject
dace
DFT
interpolation
optimization
SCF
space-mapping
surrogate
contributor
Abraham, Yonas Beyene (author)
abray00g@wfu.edu (authorEmail)
Dr. Robert Plemmons (committee chair)
Dr. Paul Pauca (committee member)
Dr. N. A. W. Holzwarth (committee member)
Dr. Marielba Rojas (committee member)
creator
Abraham, Yonas Beyene
date
2008-09-28T10:52:09Z (accessioned)
2010-06-18T18:57:49Z (accessioned)
2005-08-19 (available)
2008-09-28T10:52:09Z (available)
2010-06-18T18:57:49Z (available)
2004 (issued)
degree
null (defenseDate)
Computer Science (discipline)
Wake Forest University (grantor)
MS (level)
identifier
abrahamyb_05_2004.pdf
http://hdl.handle.net/10339/14720 (uri)
migration
etd-05102004-012537 (oldETDId)
rights
Release the entire work immediately for access worldwide. (accessRights)
I hereby certify that, if appropriate, I have obtained and attached hereto a written permission statement from the owner(s) of each third party copyrighted matter to be included in my thesis, dissertation, or project report, allowing distribution as specified below. I certify that the version I submitted is the same as that approved by my advisory committee. I hereby grant to Wake Forest University or its agents the non-exclusive license to archive and make accessible, under the conditions specified below, my thesis, dissertation, or project report in whole or in part in all forms of media, now or hereafter known. I retain all other ownership rights to the copyright of the thesis, dissertation or project report. I also retain the right to use in future works (such as articles or books) all or part of this thesis, dissertation, or project report. (license)
title
Optimization with Surrogates for Electronic-Structure Calculations

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