Programming Paradigms, Tools and Algorithms for the Spectral Solution of the Electronic Schroedinger Equation on Non-Uniform Memory Parallel Processors. We propose to develop software tools and methods that are appropriate for current and future generations of large scale shared memory computer systems. Our purpose is to enable a more productive utilization of these architectures for scientific computation. We will focus on algorithms for solving differential equations appropriate to quantum che ....Programming Paradigms, Tools and Algorithms for the Spectral Solution of the Electronic Schroedinger Equation on Non-Uniform Memory Parallel Processors. We propose to develop software tools and methods that are appropriate for current and future generations of large scale shared memory computer systems. Our purpose is to enable a more productive utilization of these architectures for scientific computation. We will focus on algorithms for solving differential equations appropriate to quantum chemistry. In particular an exciting new class of methods whose computational cost scales linearly with system size. Our goal is to develop scalable parallel implementations of these methods. If realized this will revolutionize computation, enabling first principles calculations on truly nanoscale systems, such as enzymes and molecular electronic devices.Read moreRead less
Electron correlation models using morph operators and hybrid intracules. A new solution to the central problem in quantum chemistry will allow researchers in the chemical, pharmaceutical and materials sciences to predict the chemical behaviour of moderately large molecular systems with an accuracy and efficiency that has not previously been possible. The software that will result will enable cost and time savings in the design of advanced materials in the medical and agricultural contexts.
New Imaging Agents for Neuronal Nicotinic Receptors. Recent advances in medical imaging technology such as Positron Emission Tomography (PET) and Single Photon Emission Computed Tomography (SPECT) have radically improved the diagnosis and treatment of a wide range of diseases. The aim of this project is to discover novel radio-ligands that selectively bind to neuronal nicotinic acetylcholine receptors. These ligands will have great potential for the imaging, diagnosis and study of neurodegenerat ....New Imaging Agents for Neuronal Nicotinic Receptors. Recent advances in medical imaging technology such as Positron Emission Tomography (PET) and Single Photon Emission Computed Tomography (SPECT) have radically improved the diagnosis and treatment of a wide range of diseases. The aim of this project is to discover novel radio-ligands that selectively bind to neuronal nicotinic acetylcholine receptors. These ligands will have great potential for the imaging, diagnosis and study of neurodegenerative diseases such as Alzheimer's disease. Read moreRead less
Development and implementation of efficient new models for electron correlation. The two new approaches will allow researchers in the chemical, pharmaceutical and materials sciences to predict the physical and chemical behaviour of moderately large molecular systems with an accuracy and efficiency that has not previously been possible. The software that will result will enable cost and time savings in the design of advanced materials in the medical and agricultural contexts.
Linkage Infrastructure, Equipment And Facilities - Grant ID: LE0668520
Funder
Australian Research Council
Funding Amount
$560,000.00
Summary
South Australian Supercluster Facility. This project will maintain and build on existing excellence and strength in areas ranging from computational chemistry, bioinformatics, and plant functional genomics through to water resources management, fluid dynamics and novel fibres and materials for photonics. It will enable the development of cutting edge computational tools and techniques and will maintain and grow strong international links. It will produce graduates of the highest quality able t ....South Australian Supercluster Facility. This project will maintain and build on existing excellence and strength in areas ranging from computational chemistry, bioinformatics, and plant functional genomics through to water resources management, fluid dynamics and novel fibres and materials for photonics. It will enable the development of cutting edge computational tools and techniques and will maintain and grow strong international links. It will produce graduates of the highest quality able to use advanced computing to solve real-world problems. The training provided and the tools and techniques developed will bring major economic benefits and provide excellent links to Australian industry.Read moreRead less
Molecular Energies and Non-Bonded Interactions. The development of new techniques that allow non-bonded chemical interactions to be modelled and predicted reliably and accurately will allow researchers in the chemical, and pharmaceutical sciences to predict the physical and chemical behaviour of moderately large molecular systems with an accuracy and efficiency that has not previously been possible. The software that will result will enable cost and time savings in molecular design within the m ....Molecular Energies and Non-Bonded Interactions. The development of new techniques that allow non-bonded chemical interactions to be modelled and predicted reliably and accurately will allow researchers in the chemical, and pharmaceutical sciences to predict the physical and chemical behaviour of moderately large molecular systems with an accuracy and efficiency that has not previously been possible. The software that will result will enable cost and time savings in molecular design within the medical and agricultural contexts.Read moreRead less
Use of Interval Arithmetic and GRID Computing in Computational Molecular Science: Bounding Errors and Locating Global Minima. Catastrophic failure of the Ariane 5 rocket in 1996 and the inability of Patriot missile systems to reach their targets during the 1991 Gulf war were both attributed to numerical computing errors. Less dramatic, but in a similar vein, this project aims to study the numerical stability of contemporary computational molecular science applications. The focus will be on linea ....Use of Interval Arithmetic and GRID Computing in Computational Molecular Science: Bounding Errors and Locating Global Minima. Catastrophic failure of the Ariane 5 rocket in 1996 and the inability of Patriot missile systems to reach their targets during the 1991 Gulf war were both attributed to numerical computing errors. Less dramatic, but in a similar vein, this project aims to study the numerical stability of contemporary computational molecular science applications. The focus will be on linear scaling electronic structure codes, methods that are critical to the study of nano- and bio-materials, and are therefore of great importance to our economic future and medical well being. The project will build expertise within Australia in the area of interval arithmetic, an area that is currently poorly represented.Read moreRead less
Using magnetic nanotechnology to aid recovery from neurotrauma. Nanotechnology is an exciting new field that holds great promise to solve challenging health issues including neurotrauma associated with brain and spinal cord injury. Current methods to deliver drugs and stimulate tissue repair after neurotrauma do not work effectively and new approaches are urgently need. The recently established research team brings together expertise in nanotechnology and neuroscience to develop new, safe ways t ....Using magnetic nanotechnology to aid recovery from neurotrauma. Nanotechnology is an exciting new field that holds great promise to solve challenging health issues including neurotrauma associated with brain and spinal cord injury. Current methods to deliver drugs and stimulate tissue repair after neurotrauma do not work effectively and new approaches are urgently need. The recently established research team brings together expertise in nanotechnology and neuroscience to develop new, safe ways to deliver drugs and stimulate tissue repair after neurotrauma, and provide quality research training. Specifically designed nanomaterials will deliver drugs slowly over time and act as scaffolds to stop cells dying and stimulate them to restore broken connections and work again. Read moreRead less
Development and structural characterisation of carbide-derived carbon membranes and their application in separation. This research addresses a key challenge in gas separation crucial to our energy future and environmental sustainability, while harnessing the potential of carbide derived carbons. The project has a multitude of benefits for Australia, not only because it contributes to on-going research on carbon dioxide sequestration and utilization of alternate fuels, but because it will see a n ....Development and structural characterisation of carbide-derived carbon membranes and their application in separation. This research addresses a key challenge in gas separation crucial to our energy future and environmental sustainability, while harnessing the potential of carbide derived carbons. The project has a multitude of benefits for Australia, not only because it contributes to on-going research on carbon dioxide sequestration and utilization of alternate fuels, but because it will see a new generation of Australian researchers trained in multidisciplinary cutting-edge research while addressing several areas of national priority, including reducing emissions, breakthrough sciences, development of frontier technologies and advanced materials, and thereby creating new opportunities for industry.Read moreRead less
Targeted enzymatic treatment of the injured central nervous system using innovative nanotechnology. Nanotechnology and other frontier areas in science have exciting potential to solve major challenges of the 21st century, including health. The proposed research provides the real possibility of discovering ways to alleviate the many complex problems associated with neurotrauma following, for example, brain and spinal cord injury. Current delivery of therapeutics do not work effectively and new ap ....Targeted enzymatic treatment of the injured central nervous system using innovative nanotechnology. Nanotechnology and other frontier areas in science have exciting potential to solve major challenges of the 21st century, including health. The proposed research provides the real possibility of discovering ways to alleviate the many complex problems associated with neurotrauma following, for example, brain and spinal cord injury. Current delivery of therapeutics do not work effectively and new approaches are urgently needed. The recently established powerful multidisciplinary research team combines expertise in nanotechnology, glycobiology and neuroscience to develop novel, safe ways to deliver therapeutic enzymes over biological time-courses. We aim to make broken connections work again, while providing quality research training.Read moreRead less