Measuring the quality of generalized gradient approximations in a density functional theory pseudopotential environment for solids

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dc.contributor.advisor Cancio, Antonio C.
dc.contributor.author Nault, Zachary R.
dc.date.accessioned 2014-05-06T16:16:44Z
dc.date.available 2014-05-06T16:16:44Z
dc.date.issued 2014-05-03
dc.identifier.uri http://cardinalscholar.bsu.edu/handle/123456789/198137
dc.description.abstract The ability to model ground-state properties in density function theory (DFT) is a ected by the theoretical treatment of the electrons and the numerical approach to the theory. The electron-electron interaction energy is approximated by exchange- correlation (XC) functionals which are functions of the electron density. Popular functionals include the localized density approximation (LDA) or one of many gen- eralized gradient approximations (GGA). The numerical approaches used are the core-electron approximating pseudopotential (PsP) or the more accurate all-electron (AE) method. We test whether PsP calculations for some new GGA's can accurately reproduce AE values for cohesive energy, lattice constant, and bulk modulus for six- teen solids. We compare our PsP results to AE results for several XC functionals and gauge the quality of functionals by comparison to experiment. This allows us to determine which errors are caused by functionals and which are caused by PsP's.
dc.subject.lcsh Density functionals.
dc.subject.lcsh Pseudopotential method.
dc.subject.lcsh Solids -- Density.
dc.title Measuring the quality of generalized gradient approximations in a density functional theory pseudopotential environment for solids en_US
dc.description.degree Thesis (M.S.)
dc.identifier.cardcat-url http://liblink.bsu.edu/catkey/1747411


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  • Master's Theses [5454]
    Master's theses submitted to the Graduate School by Ball State University master's degree candidates in partial fulfillment of degree requirements.

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