Methods for Accurately Modeling Complex Materials

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.

Name thesis:degree_name

Doctor of Philosophy

Level thesis:degree_level

doctoral

Discipline thesis:degree_discipline

Physics

Grantor dc:publisher

The Ohio State University

Year dc:date

2013

Author dc:creator

• Nicklas, Jeremy William Charles

Contributors dc:contributor

• Wilkins, John

• Physics
• Condensed Matter Physics
• Materials Science
• GaAs
• AlAs
• InAs
• III-V
• HgTe
• CdTe
• CuN
• anisotropy
• topological
• HSE
• hybrid functional
• MEAM
• EAM
• stillinger-weber
• classical potential
• global optimizer

Statement dc:rights

• unrestricted
• This thesis or dissertation is protected by copyright: all rights reserved. It may not be copied or redistributed beyond the terms of applicable copyright laws.

Language dc:language

English

Repository record dc:identifier

http://rave.ohiolink.edu/etdc/view?acc_num=osu1366210034

OAI identifier oai:identifier

oai:etd.ohiolink.edu:osu1366210034