Search for dissertations about: "electronic structure calculations"
Showing result 21 - 25 of 329 swedish dissertations containing the words electronic structure calculations.
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21. Thermodynamical and Dynamical Instabilities from Ab initio Electronic-Structure Calculations
Abstract : .... READ MORE
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22. A Theoretical Treatise on the Electronic Structure of Designer Hard Materials
Abstract : The subject of the present thesis is theoretical first principles electronic structure calculations on designer hard materials such as the transition metal carbides and oxides. The theoretical investigations have been made in close collaboration with experimental research and have addressed both bulk electronic properties and surface electronic properties of the materials. READ MORE
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23. Distorted Space and Multipoles in Electronic Structure Calculations
Abstract : This thesis concerns methods for electronic structure calculations and some applications of the methods. The augmented planewave (APW) basis set and it’s relatives LAPW (linearised APW) and APW+lo (local orbitals) have been widely used for electronic structure calculations. READ MORE
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24. Quantum transport in photoswitching molecules : An investigation based on ab initio calculations and Non Equilibrium Green Function theory
Abstract : Molecular electronics is envisioned as a possible next step in device miniaturization. It is usually taken to mean the design and manufacturing of electronic devices and applications where organic molecules work as the fundamental functioning unit. READ MORE
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25. Electronic Structure and Core-Hole Dynamics of Ozone : Synchrotron-radiation based studies and ab-initio calculations
Abstract : The electronic structure of the ozone molecule O3 has been studied with spectroscopy techniques and computations. The investigation was focused on O3 in a core-hole state. The electronic configuration and the nuclear dynamics have been found to be highly correlated. READ MORE
