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Full-Text Articles in Condensed Matter Physics
Ab-Initio And Empirical Simulations Of Aluminum And Copper Metal, William Wolfs
Ab-Initio And Empirical Simulations Of Aluminum And Copper Metal, William Wolfs
UNLV Theses, Dissertations, Professional Papers, and Capstones
In this work, I perform detailed calculations on the bulk and electronic properties of aluminum and copper metal. Originally, I was motivated by experimental work on the solidsolid phase changes in pure aluminum. These phase changes were well predicted by density functional theory(DFT) but difficult or impossible to predict using embedded atom method potentials(EAM). EAM potentials are in wide use to describe many properties of bulk materials, and it seemed worrying that something so basic as a phase change could not be predicted. I began running high precision calculations with DFT and compared the results to EAM potentials which had …
Study Of Weakly Bound Cluster Anions Using Self Interaction Corrected Density Functional Scheme, Peter Obinna Ufondu
Study Of Weakly Bound Cluster Anions Using Self Interaction Corrected Density Functional Scheme, Peter Obinna Ufondu
Open Access Theses & Dissertations
The Kohn–Sham formulation of density functional theory (DFT) is a widely used quantum mechanical theory to study chemical and materials properties. The practical application of DFT requires an approximation to the exchange–correlation (XC) functional. These approximations suffer from self-interaction errors due to the incomplete cancellation of the self-Coulomb energy with the approximate self-exchange and correlation energy for one-electron densities. Systems with weakly-bound electrons impose great challenges to semi-local density functional approximations. We use recently developed local scaled self-interaction correction (LSIC) by Zope et al and the Perdew-Zunger SIC method using the Fermi-Löwdin orbitals to calculate the vertical detachment energies (VDEs) …