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jwn-dissertation.pdf (5.96 MB)
ETD Abstract Container
Abstract Header
Methods for Accurately Modeling Complex Materials
Author Info
Nicklas, Jeremy William Charles
Permalink:
http://rave.ohiolink.edu/etdc/view?acc_num=osu1366210034
Abstract Details
Year and Degree
2013, Doctor of Philosophy, Ohio State University, Physics.
Abstract
We investigate and benchmark a variety of computational methods for accurately modeling complex materials. We focus on three specific methods used to examine systems with real world interest: screened hybrid density functional theory (DFT) used for accurate treatment of band gaps in semiconductors, spin density functional theory with the inclusion of spin-orbit interaction to model nanomagnetic systems, and novel empirical potentials that reproduce ab-initio data at a fraction of the computational cost. We also present a new global optimization procedure that we have implemented for computationally demanding classical potential fits.
Committee
John Wilkins (Advisor)
Steven Ringel (Committee Member)
Chris Hammel (Committee Member)
Mohit Randeria (Committee Member)
Pages
132 p.
Subject Headings
Condensed Matter Physics
;
Materials Science
;
Physics
Keywords
GaAs
;
AlAs
;
InAs
;
III-V
;
HgTe
;
CdTe
;
CuN
;
anisotropy
;
topological
;
HSE
;
hybrid functional
;
MEAM
;
EAM
;
stillinger-weber
;
classical potential
;
global optimizer
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Citations
Nicklas, J. W. C. (2013).
Methods for Accurately Modeling Complex Materials
[Doctoral dissertation, Ohio State University]. OhioLINK Electronic Theses and Dissertations Center. http://rave.ohiolink.edu/etdc/view?acc_num=osu1366210034
APA Style (7th edition)
Nicklas, Jeremy.
Methods for Accurately Modeling Complex Materials.
2013. Ohio State University, Doctoral dissertation.
OhioLINK Electronic Theses and Dissertations Center
, http://rave.ohiolink.edu/etdc/view?acc_num=osu1366210034.
MLA Style (8th edition)
Nicklas, Jeremy. "Methods for Accurately Modeling Complex Materials." Doctoral dissertation, Ohio State University, 2013. http://rave.ohiolink.edu/etdc/view?acc_num=osu1366210034
Chicago Manual of Style (17th edition)
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Document number:
osu1366210034
Download Count:
987
Copyright Info
© 2013, all rights reserved.
This open access ETD is published by The Ohio State University and OhioLINK.