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The Projector Basis Method For Electronic Band Structure Calculations, Christopher Haas
The Projector Basis Method For Electronic Band Structure Calculations, Christopher Haas
Dissertations, Theses, and Masters Projects
Over the last several decades, two methods have emerged as the standard tools for the calculation of electronic band structures. These methods, the Car-Parinello plane wave method and the linear augmented plane wave method (LAPW), each have strengths and weaknesses in different regimes of physical problems. The Car-Parinello algorithm is ideal for calculations with soft pseudopotentials and large numbers of atoms. The LAPW method, on the other hand, easily handles all-electron and hard-core pseudopotential calculations with a small number of atoms. The projector basis method, presented here, is a hybrid mixed basis method which allows the calculation of moderately large …
Selective Inversion In Solid-State Deuteron Nmr, Marco J. Brown
Selective Inversion In Solid-State Deuteron Nmr, Marco J. Brown
Dissertations, Theses, and Masters Projects
Deuteron NMR selective inversion (SI) is developed to study slow molecular motions in solids. Theoretical and practical aspects of selective inversion of spin-1 nuclei in solids are presented. Differences between powdered solids and liquids are considered. Double sideband modulated (DSBM) shaped pulses are shown to improve the performance of SI pulses. DSBM and DANTE selective pulses are compared for off-resonance SI applications. Common spin-{dollar}{lcub}1{rcub}\over{lcub}2{rcub}{dollar} shaped pulses are tested for suitability to solid state deuteron NMR. Simple, short pulses are shown to be most effective due to fast spin-spin relaxation and large underlying homogeneous linewidths in solids.;The power and utility of …