Methods for Accurately Modeling Complex Materials
type: CreativeWork
description: 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.
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.
author: Nicklas, Jeremy William Charles
language: English
keywords: 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
date published: 2013-07-24
date modified: 2026-07-24T03:37:46Z
provider: OhioLINK
publisher: Networked Digital Library of Theses and Dissertations
type: WebPage
source organization: The Ohio State University