Browsing by Subject "density functional theory"
Now showing items 1-13 of 13
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(2019-05-20)Department: Interdisciplinary Materials ScienceIn principle, the properties of materials are determined by the behavior of electrons. Therefore quantum mechanical electronic structure calculations play a critical role in materials modeling. These calculations owe much ...
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(2013-12-13)Department: PhysicsDensity functional theory (DFT) is a landmark development in theoretical condensed matter physics that continues to be a powerful tool for exploring the behavior and properties of matter at the atomic scale. My work has ...
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(2013-04-09)Department: Chemical EngineeringMolecular electronics (ME) is an emerging field with the potential to miniaturize electronic devices beyond what is possible with current top-down approaches. In ME, molecular sized building blocks self-assemble together ...
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(2012-01-23)Department: PhysicsA combination of first principles density functional calculations and aberration corrected scanning transmission electron microscopy is used to investigate a number of topical issues in condensed matter and materials ...
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(2011-03-21)Department: PhysicsThis dissertation presents the study of electron field emission from nanostructures using a first-principles computational framework. Field emission is studied under various conditions such as laser illumination, spin ...
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(2008-08-15)Department: Chemical EngineeringThis work focuses on three different aspects of adsorption equilibrium: the measurement of adsorption equilibrium into the Henry's law region for n-pentane, the calculation of the maximum isosteric heat of adsorption ...
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(Vanderbilt University. Department of Physics and Astronomy, 2013-04-22)Electron microscopy has been the recent subject of molecular imaging due to the strength of the electrons' interaction with the target molecule making for a detailed pattern at a small scale.[1] To achieve the best 4D ...
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(2005-12-06)Department: ChemistryThe stereo structures of variety chiral molecules were studied by vibrational circular dichroism (VCD), optical rotation (OR), and density functional theory in this dissertation. The error ranges in the density functional ...
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(2020-03-26)Department: PhysicsNuclei are small many-body quantum systems which account for most of the currently observable mass of the universe. This abundance suggests that the study of interactions between atomic nuclei can enhance understanding of ...
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(2012-08-12)Department: PhysicsFirst-principles simulations of quantum transport in nano-devices are presented in this dissertation. First, the extension of the complex absorbing potential quantum transport framework to the general case of N electrodes ...
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(Vanderbilt University. Dept. of Physics and Astronomy, 2012-05-04)Density functional theory is utilized in real-time, real-space simulations of LEED measurements and attosecond electron scattering. For LEED measurements, we find that our simulation results agree well with experimental ...
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(2015-08-21)Department: PhysicsMany novel physical phenomena and fascinating properties emerge when materials are thinned down to monolayers. For instance, graphene, the monolayer form of graphite, has zero gap, ultra-high electron mobility, massless ...
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(2015-12-28)Department: PhysicsThe advent of short intense laser fields promises unprecedented quantum control over chemical reactions. Laser fields of femtosecond duration are now readily available on the tabletop. In this dissertation we investigate ...