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Trinity College Dublin

Ongoing Research Projects supported by TCHPC

TCHPC allocates resources to assist research in many different fields. Below is a list of current projects been undertaken with the help of TCHPC.
  • Life Sciences
    Compute
    D
    Prof. Fional Newell
    Trinity College Dublin
    The aim of our research programme is to elucidate the neural processes underpinning multisensory perception in the human brain. To that end, we have engaged in a series of studies, using fMRI, DTI and VBM measures, that are associated with behavioural performance in cross-modal perceptual tasks ranging from Tactile-Visual texture discrimination (Simoes-Franklin and Whitaker), haptic object perception (Chan) to synaesthesia (O\'Hanlon). We have also tried to assess the role of sensory deprivation on processing in the intact senses (Noone). Our research stems from a multidisciplinary approach to the study of human perceptual processing, involving a range of disciplines from psychology and neuroscience to engineering and genetics. These MRI studies are essential to improve our understanding of how perception is achieved by the human brain.
  • Chemistry
    Compute
    C
    Prof. Graeme Watson
    Trinity College Dublin
    The unusual properties Transparent Conducting Oxides are the results of defects within their crystal structures. In particular it is important to understand the effect of the fermi level on the charge state of the native defects, in particular the oxygen vacancy. Localised basis set codes are attractive as they allow the implementation of hybrid density functionals in a efficient manner. This project will explore the calculation of charge defects in the SnO2 system using the CRYSTAL code.
  • Physics
    Storage
    Compute
    B
    Prof. Stefano Sanvito
    Trinity College Dublin
    Spintronics plays an important roll in modern technology. Most notable is the discovery of the the giant magneto resistance (GMR) effect, where the current through a non-ferromagnetic spacer sandwiched between two ferromagnetic layer is strongly affected by the external magnetic field. This discovery has revolutionized the read head in hard disks, allowing the increase in storage density of an order of magnitude. Ferroelectric materials are also starting to play an important roll as non-volatile ferroelectric RAM. However to read from such a memory is significantly slower than from standard memory, since the data is wiped by the reading process.Combining ferroic attributes in a single device may allow devices to be created that bypass the problems of each single ferroic attribute, allowing the creation of a range of new multiferroic devices. Currently no usable single phase material exists, any usable device would most likely need to be a heterostructure of ferroic materials. In this work we intend to calculate from first principals the surface structure and the transport characteristics of a tunneling junction where the spacer material is replaced with a ferroelectric material.
  • Life Sciences
    Compute
    C
    Prof Hugh Garavan
    Trinity College Dublin
    Despite an increased understanding of the long-term cognitive effects of nicotine, little research to date has examined its chronic effects upon reward processing in the brain. The reward deficiency syndrome of addiction posits that there are deficits in dopamine motivational circuitry for non-drug rewards, such that only drugs of abuse are capable of normalizing dopamine at the ventral striatum (VS). This proposal, relating the long-term effects of drugs to a hypodopaminergic state, is particularly relevant to reward processing in nicotine addiction, given existing evidence for long-lasting reductions in striatal dopamine D2 receptors in smokers. Therefore, examining changes in reward-related brain functioning for non-drug rewards in current cigarette smokers may reveal alterations within neural circuitry which contribute to nicotine addiction. Importantly, examining the effects of previous, long-term nicotine exposure upon reward processing, during long-term smoking abstinence, may elucidate neural reward mechanisms which have been persistently compromised by chronic nicotine use. To this end, the current study will examine neural reward functioning in smokers, ex-smokers and non-smokers while they perform a monetary incentive delay (MID) task during functional MRI.
  • Physics
    Storage
    Compute
    B
    Dr. Thomas Archer
    Trinity College Dublin
    QMUL
    Spintronics exploits both the intrinsic spin of the electron and its fundamental electronic charge opening up many potential advantages over traditional electronics. Molecules for spintronics devices have the advantage of weak spin–orbit and hyperfine interactions, which leads to the possibility of preserving spin-coherence over times and distances much longer than in conventional metals or semiconductors. However injecting spins into molecules has proved to be problematic. This project aims to control the spin carrier transportation through organic spin devices, by fully investigating how the separate material components and the interfaces between the different layers affect the overall properties of the spin devices using both experiments and modeling.
  • Computer Science
    Storage
    Compute
    C
    Dr. Carl Vogel
    Trinity College Dublin
    This project aims at finding the "best" similarity measures between two (or more) texts. Here "best" can have various different meanings: are the texts similar with respect to domain/vocabulary, to linguistic style, to genre? These issues have numerous applications in the Natural Language Processing field, e.g. evaluating the correctness of a piece of text according to a standard, discovering plagiarism cases, gathering together texts which relate to the same topic, etc. Here we plan to use classical books from well known authors as a mean of evaluating our similarity measures, since this kind of data offers different possible evaluation frameworks: is the measure able to classify books by genre/author? to find the book from which an excerpt comes from? to discover stylistic similarity between books?
  • Physics
    Storage
    Compute
    B
    Prof. Stefano Sanvito
    Trinity College Dublin
    Duke University
    Heusler compounds are an interesting class of intermetallics with immense potential for technological applications.In this project we plan to carry out high throughput density functional theory calculations on a large set of (2:1:1) Heusler compounds which will result in the creation of an extensive database cataloguing the ground state properties of these materials. The project further has the potential to lead to the identification of several previously unrealized Heusler compounds with novel properties such as half-metallicity, large magnetic moments, topological insulating states etc. The calculations will be carried out with the help of the aflow platform which represents the state of the art in high-throughput computing for materials science.
  • Physics
    Storage
    Compute
    C
    Dr. Matthias Moebius
    Trinity College Dublin
    We investigate next nearest neighbor correlations of the contact number in simulations of polydis- perse, frictionless, packings in two dimensions. We find that discs with few contacting neighbors are predominantly in contact with discs that have many neighbors and vice versa at all packing fractions. This counter-intuitive result can be explained by drawing a direct analogy to the Aboav-Weaire law in cellular structures. We find an empirical one parameter relation similar to the Aboav-Weaire law that satisfies an exact sum rule constraint. Surprisingly, there are no correlations in the radii between neighboring particles, despite correlations between contact number and radius.
  • Physics
    Storage
    Compute
    C
    Professor Igor Shvets
    Trinity College Dublin
    Semiconductor nanostructures and microstructures are currently attracting tremendous interest due to their comprehensive applications in nanoscale and microscale technologies. To improve the function of nanodeives, strain engineering has long been an important approach which was used to tune the band structure and vary the properties of semiconductors. However, the traditional strain engineering is mainly limited to local strain or homogeneous strain effect , which always accompany with high strain-gradient, especially in flexible nanodevice. In this project, based on first-principle DFT calculations, we will investigate the effect of strain-gradient on the energy band gap in nanowire.\n
  • Chemistry
    Storage
    Compute
    C
    Prof. Graeme Watson
    Trinity College Dublin
    Solar water splitting as a means to generate clean, cheap and renewable sources of energy is of immense scientific and societal importance. Recent work (Z. Yi et al., Nature Mater. 9 (2010) 559-564) has shown that the simple orthophosphate of silver (Ag3PO4) possesses a remarkable photo-oxidative capability. This study is concerned with understanding, fundamentally, the origins of this behaviour by using density functional theory (DFT), to elucidate the electronic structure of this highly promising material. Computationally demanding defect studies of this material will also be carried out to determine the stability and the nature of conductivity of the compound under various structural imperfections\n

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