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Showing 1 to 7 of 7 for “"local spin density approximation"”.
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Electronic Structure in the Organic-based Magnet [Feᴵᴵ(TCNE)(NCMe)₂][FeᴵᴵᴵCl₄] using the Orthogonalized Linear Combination of Atomic Orbitals Method with Hubbard U
… of Atomic Orbitals (OCLAO) methods. The Local Spin Density Approximation (LSDA) method plus the Hubbard U parameter is used to account for on-site atomic Coulombic repulsion and exchange correlation interactions for the d orbitals of the FeII atoms. Applying the Hubbard U parameter …
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Simulation of Single -Electron Charging Effects in Planar Nanoscale Devices
By expanding the model to incorporate electron spin under the Local Spin Density Approximation, the charging properties of the double quantum dot are investigated in terms of electron spin and interdot interaction. It is shown that both electrostatic and quantum mechanical coupling between the dots …
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Magnetism, Structure and their Interactions
… categories of compounds are investigated by density functional calculations under local spin density approximation (LSDA). The first compound is Rh2MnGe with full Heusler structure at ambient condition. However, the structure is unstable at T=0 according to our calculations. A more stable …
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Application of quantum Monte Carlo methods to homogeneous electron and electron-hole systems
… Monte Carlo methods to two model systems: the spin-polarised homogeneous electron gas, and a hole-doped electron gas. Electronic structure theory is briefly reviewed before discussing in more detail the quantum Monte Carlo methods used in this thesis. A study of the three-dimensional …
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Quantum Monte Carlo simulations of electrons and holes
… and a hole, and obey Bose statistics. A low density exciton gas is an experimentally realizable dilute Bose gas. The scattering length a8 of a dilute Bose gas determines its properties, but is difficult to calculate. We present an essentially exact QMC treatment of exciton-exciton scattering, …
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Assessment of the scaled Perdew-Zunger self-interaction correction applied to three levels of density functional approximations
The Kohn-Sham density functional theory (KS-DFT) finds an approximate solution for the many-electron problem for the ground state energy and density by solving the self-consistent one-electron Schr\"{o}dinger equations. KS-DFT would be an exact theory if we could find the precise form of …
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Orbital Polarization in Relativistic Density Functional Theory
… in an atom described by quantum numbers, spin (S), orbital (L), and total angular momentum (J) of its electrons. A set of guidelines, known as Hund's rules, discovered by Friedrich Hermann Hunds help us to determine the quantum numbers for the ground states of free atoms. The question ``to …