Item Details

title

Optimization with Surrogates for Electronic-Structure Calculations

author

Abraham, Yonas Beyene

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

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)