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Showing 1 to 7 of 7 for “"potential approximation"”.
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Numerical Treatment of Schrödinger’s Equation for One-Particle and Two-Particle Systems Using Matrix Method
… The numerical singularity in the Coulomb potential term is handled using Taylor series extrapolation, Least Squares polynomial fit, soft-core potential, and Coulomb potential approximation methods. A C++ code is developed to extract the eigenvalues and eigenfunctions with the help of PETSc …
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An Investigation of the Multiple Scattering of Waves in Two-Dimensional Random Media
… with the predictions of the quasicrystalline approximation (QCA) and coherent potential approximation (CPA) theories. For the transient case, a random distribution of additional point masses was added to act as the scatterers. The mesh was subjected to an impulse force at one end, and the …
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Electronic and optical properties of semiconductor alloys and superlattices
Submitted by Carolyn Mead (cmead2@illinois.edu) on 2011-06-02T18:04:23Z No. of bitstreams: 1 1986_ting.pdf: 8054944 bytes, checksum: c0ebc579813f805c94d27b704d6370c4 (MD5)
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Describing Charge Transfer in Extended Donor-Acceptor Systems with Density Functional Theory
… first principles by enforcing the ionization potential theorem of GKS theory. We consider DA systems of various sizes that are composed of thiophene as donor and benzothiadiazole or naphthalene diimide as acceptor. We show how the optical and electronic properties can be tailored by changing …
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Electronic structure and energetics of Fe-based superconductors: Effects of chemical and magnetic disorder in (Ba-X)(Fe-Y)2As2
… theory in combination with the coherent-potential approximation (CPA) to handle chemical (alloying) and magnetic (orientational) disorder, all implemented within a self-consistent-field, density functional theory (DFT). For $Tm$ doping, we detail the Fermi-surface evolution and nesting …
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Ab-initio calculations for dilute magnetic semiconductors
… function method in connection with the coherent potential approximation (CPA), which allows to include the random substitutional disorder in a mean field-like approximation for the electronic structure. Finally we calculate the exchange coupling constants Jij between two impurities in a CPA …