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Ongoing Research Projects supported by Research IT

Listing of project codes and abstracts, describing work undertaken which use the resources of the compute clusters hosted by the Research IT team.

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Showing 10 of 385 Results
Project Title Excitonic Density-Functional Theory
Project Code HPC_18_01025
Principal Investigator Prof David O'Regan
Start Date 2018-06-04
End Date 2018-09-10
Abstract State-of-the-art methods for calculating neutral excitation energies are typically demanding and limited to single electron-hole pairs and their composite plasmons. I will introduce excitonic density-functional theory (XDFT) a computationally light, generally applicable, first-principles technique for calculating neutral excitations based on generalized constrained DFT.
Project Title Simulation of dielectric anisotropy at Si surfaces and interfaces
Project Code HPC_18_01023
Principal Investigator Dr Charles Patterson
Start Date 2018-06-11
End Date 2018-08-17
Abstract To continue first principles theoretical work in collaboration with the group of Prof. Thomas Hannappel in Ilmenau, Germany who use dielectric anisotropy to determine properties of buried semiconductor interfaces.
Project Title Simulation of dielectric anisotropy at Si surfaces and interfaces
Project Code HPC_18_01022
Principal Investigator Dr Charles Patterson
Start Date 2018-06-11
End Date 2018-08-17
Abstract To continue first principles theoretical work in collaboration with the group of Prof. Thomas Hannappel in Ilmenau, Germany who use dielectric anisotropy to determine properties of buried semiconductor interfaces.
Project Title Thermodynamic Stability of Heusler Alloys
Project Code HPC_18_01020
Principal Investigator Prof Stefano Sanvito
Start Date 2018-05-08
End Date 2018-08-15
Abstract This project investigates the thermodynamic stability of magnetic Heusler alloys. We'll be looking at different crystal structures, magnetic configurations of selected Heusler alloys.
Project Title 3D models of stellar and exoplanetary outflows
Project Code HPC_18_01019
Principal Investigator Prof Aline Vidotto
Start Date 2018-04-03
End Date 2019-04-03
Abstract We propose to use the computational resources here to model the outflows from low-mass stars and exoplanets. The interaction between stars and exoplanets is an emerging field from the study of stellar winds. With the era of exoplanetary discovery, the understanding of how individual planets interact with their host stars has become more of a topic of discussion. Yet, the field of stellar winds is not yet fully understood, we can only observe certain physical parameters of these stars, such as rotation rate, and surface magnetic fields, but direct observation of low-mass stellar winds are much more difficult due to their tenuous nature. Therefore we must use simulations of stellar winds to infer processes that are occurring within these stellar atmospheres using the data we can from observations as initial and boundary conditions. From these simulations, we can calculate important stellar parameters such as mass-loss rate and angular momentum-loss rate, as well as the magnetic and physical topology of the wind. These parameters allow the community to advance our empirical and theoretical models of these stars and how they evolve. There have now been almost 4,000 exoplanets discovered around other stars. Modelling the interaction of these exoplanets with their host star's wind will give important insights into the conditions surrounding the exoplanets, such as plasma conditions (temperature, velocity, density), bow shock formation, star-planet interactions, and planetary atmospheric loss. This information will guide the next generation of observations on where to look for signatures of these exoplanets. Thereby discovering more exoplanets and increasing our understanding of exoplanetary formation and processes.
Project Title A BLOCK RECYCLED GMRES METHOD WITH INVESTIGATIONS INTO ASPECTS OF SOLVER PERFORMANCE
Project Code HPC_18_01018
Principal Investigator Dr Kirk Soodhalter
Start Date 2018-03-30
End Date 2018-09-30
Abstract We present a block Krylov subspace version of the GCRO-DR method proposed in [Parks et al., SISC 2005]. This new iterative method allows for the efficient minimization of the residual over an augmented Krylov subspace. We offer a new derivation of our proposed method and discuss techniques for selecting recycling subspaces at restart as well as implementation decisions in the context of high-performance computing. Two kinds of numerical experiments are presented: those demonstrating convergence properties, and those demonstrating the data movement and cache efficiencies of the dominant operations of the method, measured using processor monitoring code from Intel.
Project Title Theoretical study on porphyrin based catalyst
Project Code HPC_18_01017
Principal Investigator Prof Mathias Senge
Start Date 2018-03-26
End Date 2018-08-27
Abstract Prof. Senge has worked in the porphyrin field for over 25 years with about 320 publications, about 200 of which (including 10 in Angewandte Chemie) deal with functionalization, design and structural aspects of porphyrins [1,2]. As such, his group contributed significantly to establishing porphyrins in the realms of conformational design/molecular engineering and supramolecular chemistry. During such studies, the question arose whether specifically tailored porphyrins can be used as organocatalysts where the N-H units participate as active units [3]. A concept that has never been proven before. This study will provide a major argument for the organocatalytic activity of nonplanar porphyrins. After publishing a communication in Chem. Commun. On this new method [4], we prepared a series of increasingly nonplanar porphyrins [5] and tested them as catalysts with very promising results. Now we would like to correlate these results (increasing catalytic activity with increasing structural deformations) with electron densities at the out-of-plane oriented NH groups and at the imine units of the porphyrin organocatalysts. References 1. M. O. Senge, Acc. Chem. Res. 2005, 38, 733-743. 2. M. O. Senge, Chem. Commun. 2011, 47, 1943-1960. 3. M. O. Senge, ECS Trans. 2015, 66, 1-10. 4. M. Roucan, M. Kielmann, S. J. Connon, S. S. R. Bernhard, M. O. Senge, Chem. Commun. 2018, 54, 26-29. 5. M. O. Senge, W. W. Kalisch, Inorg. Chem. 1997, 36, 6103-6116.
Project Title AMBBN
Project Code HPC_18_01016
Principal Investigator Assistant Professor Edmund Lalor
Start Date 2018-02-01
End Date 2018-12-21
Abstract Objective analysis of the human auditory system using a linear least squares system identification approach.
Project Title AMBBN
Project Code HPC_18_01015
Principal Investigator Assistant Professor Edmund Lalor
Start Date 2018-01-29
End Date 2018-02-28
Abstract Objective analysis of the human auditory system using a linear least squares system identification approach.
Project Title FERROVOLT
Project Code HPC_17_01010
Principal Investigator Prof Stefano Sanvito
Start Date 2017-12-20
End Date 2018-09-30
Abstract For a better understanding and design of ferroelectric photovoltaics: First-principles study of optical absorption and charge-carrier transport at ferroelectric domain walls in BiFeO3 The goal of this project is to help find the rules for a domain-wall engineering that optimizes photovoltaic efficiency of potential future-generation ferroelectric solar cells. The material to be studied is BiFeO3 as the most promising photovoltaic ferroelectric material known. Does the photovoltaic effect in BiFeO3 occur at the domain walls or in the bulk? What does it take a domain-wall to conduct electrons? The project aims at establishing the necessary conditions for electric fields and electrical conductivity at ferroelectric domain walls. Since experimental evidence is inconclusive, state-of-the-art ab initio methods will be applied. Electric fields have a long spatial range, so we will go beyond the standard supercell approach to obtain the spatial gradient of the band structure at the domain wall, needed to obtain charge-carrier distributions and electric fields. The Green's-function method for electronic quantum transport will be used for this purpose because it is suitable for extended, non-periodic systems. We will obtain the electrical conductivity as a function of the domain-wall type, structure, and purity. Conclusions for the role of the domain walls in BiFeO3 will be generalized as far as possible in order to apply them to other ferroelectric semiconductors as well. The project is positioned where fundamental condensed-matter physics meets applied solar-cell research. It is expected to advance the frontier of knowledge in basic research and to lay the ground for further research on ferroelectric photovoltaics. It is a contribution to the efforts of the European Union to develop innovative solutions for a sustainable energy supply that help achieve independence of fossil energy. In addition, high-throughput screening and computational characterization for promising photovoltaic absorber materials is planned, including, but maybe not limited to, perovskites and related compounds.