Global ETD Search
Search theses and dissertations gathered from participating repositories worldwide. Every result links back to the library that holds it. No account is needed.
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Showing 1 to 6 of 6 for “"ONETEP"”.
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Linear-Scaling Density Functional Theory and Theoretical Electron Energy Loss Spectroscopy Investigations of Surfaces and Defects in Nanomaterials
… energy loss spectra for large systems using the onetep code. The foundations of density functional theory will be discussed, with a focus on the linear scaling methods employed by onetep. A method for the prediction of spectra will be shown, with emphasis on the construction of the matrix …
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Development of more accurate computational methods within linear-scaling density functional theory
… developed linear-scaling methods, such as onetep, are available which allow much larger systems to be considered. Regardless of scaling DFT has limitations as the exact exchange-correlation functional (a key term in the Kohn-Sham equations) is not known and so approximations have to be …
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Predicting Transitions in Fischer-Tropsch Reactors
… surface structures. The linear-scaling DFT code ONETEP is a good candidate for investigating these classes of system. While its metals treatment for systems smaller than the thousands of atoms scale using ensemble DFT (EDFT) is also cubic-scaling, it is able to offload a lot of the cost of the …
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Atomistic simulations of semiconductor and metallic nanoparticles
… DFT (CASTEP [3]) and linear-scaling DFT (ONETEP [4]). A brief introduction regarding some basic principles of quantum mechanics (QM) and of solid state physics is presented in the first chapter; followed by a general chapter about the classical molecular dynamics (MD) method and its …
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Accounting for Strong Electronic Correlation in Metalloproteins
… this thesis presents the unification of ONETEP (a linear-scaling DFT code) and TOSCAM (a DMFT solver). It also presents a novel approach for determining Hubbard and Hund's parameters via linear response that is compatible with linear-scaling DFT and resolves inconsistencies between the …
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Quantum Mechanically Derived Biomolecular Force Fields
Molecular mechanics force fields are used to understand and predict a wide range of biological phenomena. However, current biomolecular force fields assume that parameters must be fit to the properties of small molecules and subsequently transferred to model large proteins. Here, we look to …