Search for dissertations about: "electronic structure calculations"
Showing result 1 - 5 of 329 swedish dissertations containing the words electronic structure calculations.
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1. Parallelization of dynamic algorithms for electronic structure calculations
Abstract : The aim of electronic structure calculations is to simulate behavior of complex materials by resolving interactions between electrons and nuclei in atoms at the level of quantum mechanics. Progress in the field allows to reduce the computational complexity of the solution methods to linear so that the computational time scales proportionally to the size of the physical system. READ MORE
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2. Electronic Structure Calculations of Point Defects in Semiconductors
Abstract : In this thesis point defects in semiconductors are studied by electronic structure calculations. Results are presented for the stability and equilibrium concentrations of native defects in GaP, InP, InAs, and InSb, for the entire range of doping conditions and stoichiometry. READ MORE
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3. Formation stability and electronic structure of surfaces and interfaces from first principles
Abstract : This thesis deals with two closely interwoven aspects of first-principle(density functional theory) materials modeling:(1)~prediction of atomic structure & chemical composition,and (2)~prediction of electronic properties.In the first part, we focus on atomic structure (AS) and chemical composition (CC) of surface and interface systems. READ MORE
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4. Photoelectron Spectroscopy on Atoms, Molecules and Clusters : The Geometric and Electronic Structure Studied by Synchrotron Radiation and Lasers
Abstract : Atoms, molecules and clusters all constitute building blocks of macroscopic matter. Therefore, understanding the electronic and geometrical properties of such systems is the key to understanding the properties of solid state objects. READ MORE
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5. Physics of Strong Correlations in Electronic Structure and Model Calculations
Abstract : Using field theoretical methods models of strongly correlated electrons have been investigated. Application to electronic structure calculations has been made. READ MORE