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 4 of 4 for “"Linear-scaling DFT"”.
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Accounting for Strong Electronic Correlation in Metalloproteins
… of where semi-local density functional theory (DFT) --- a go-to method for computational physicists --- fails. The second challenge is that of size: as this thesis will demonstrate, we must consider large cluster models that are thousands of atoms in size, which takes us beyond the reach of both …
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Atomistic simulations of semiconductor and metallic nanoparticles
… force field MD (DL POLY [1]), tightbinding DFT (DFTB+ [2]), conventional 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 …
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Large scale quantum mechanical enzymology
… expensive for systems of the requisite size. Linear-scaling density-functional theory (DFT) is an accurate method that can apply the predictive power of quantum mechanics to the system sizes required to study problems in enzymology. This dissertation presents methodological developments and …
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Predicting Transitions in Fischer-Tropsch Reactors
… transport of highly dispersed cobalt. Plane-wave DFT suffers from unfavourable cubic scaling and its extended basis makes vacuum space costly, limiting its applicability to large clusters and surface structures. The linear-scaling DFT code ONETEP is a good candidate for investigating these classes …