Search for dissertations about: "Bruce Harmon"
Found 3 swedish dissertations containing the words Bruce Harmon.
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1. Density Functional Theory in Computational Materials Science
Abstract : The present thesis is concerned to the application of first-principles self-consistent total-energy calculations within the density functional theory on different topics in materials science. Crystallographic phase-transitions under high-pressure has been study for TiO2, FeI2, Fe3O4, Ti, the heavy alkali metals Cs and Rb, and C3N4. READ MORE
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2. Ab Initio Simulations of Transition Metal Alloys: Towards the Multiscale Modeling
Abstract : The present thesis concerns applications of first principles electronic structure calculations in conjunction with methods of statistical mechanics for simulations of transition metal alloys both in the bulk and at surfaces.A fully relativistic generalization of the exact muffin-tin orbitals (EMTO) method has been developed. READ MORE
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3. Development of molecular dynamics methodology for simulations of hard materials
Abstract : This thesis is focused on molecular dynamics simulations, both classical and ab initio. It is devoted to development of new methods and applications of molecular dynamics based techniques to a series of materials, all of which have the common property of being hard. READ MORE
