Programming Paradigms, Tools and Algorithms for Electronic Structure Calculations on Clusters of Non-Uniform Memory Access Parallel Processors. In recent years Australian academia has invested heavily in high performance computing systems. A significant fraction of these resources are devoted to performing computational chemistry studies, such as those used in drug design. This project links Australian researchers with the company responsible for a particularly widely used computational chemistr ....Programming Paradigms, Tools and Algorithms for Electronic Structure Calculations on Clusters of Non-Uniform Memory Access Parallel Processors. In recent years Australian academia has invested heavily in high performance computing systems. A significant fraction of these resources are devoted to performing computational chemistry studies, such as those used in drug design. This project links Australian researchers with the company responsible for a particularly widely used computational chemistry application package, and also with a major international computer company. Our aim is to substantially improve the performance of this code on cluster based compute systems. This, as well as our generic performance evaluation tools, would be of substantial benefit to the Australian research community. The project will forge links with researchers in Singapore, Japan and the USA.Read moreRead less
Integrating deep-earth and surface processes for frontier-basin exploration. It is well-known that mantle convection has a profound influence on basin evolution, and the next step will be to quantify this relationship and provide the science that will make these concepts applicable to exploration. To do this, we will develop a workflow to link plate-reconstruction software with the mantle convection modelling to link plate motions mantle convection and the history of sedimentation systematically ....Integrating deep-earth and surface processes for frontier-basin exploration. It is well-known that mantle convection has a profound influence on basin evolution, and the next step will be to quantify this relationship and provide the science that will make these concepts applicable to exploration. To do this, we will develop a workflow to link plate-reconstruction software with the mantle convection modelling to link plate motions mantle convection and the history of sedimentation systematically for the first time for frontier basin-scale applications. We will apply these emerging technologies to the evolution of basins in the Arctic borderlands frontier for resource exploration and on the Australian continent.Read moreRead less
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
Special Research Initiatives - Grant ID: SR0566892
Funder
Australian Research Council
Funding Amount
$220,000.00
Summary
The EarthByte software and database system. Earth processes over geological timescales cannot be understood outside of a plate tectonic context. However, no standard tool exists to explore the causes and effects of lithosphere-mantle interaction in accordance with past plate configurations. Our aim is to develop a Palaeo-Geographic Information System called EarthByte that will connect the open source and architecture-independent GPlates and GMT software, and implement XML-based service interfac ....The EarthByte software and database system. Earth processes over geological timescales cannot be understood outside of a plate tectonic context. However, no standard tool exists to explore the causes and effects of lithosphere-mantle interaction in accordance with past plate configurations. Our aim is to develop a Palaeo-Geographic Information System called EarthByte that will connect the open source and architecture-independent GPlates and GMT software, and implement XML-based service interfaces and databases. EarthByte will create the foundation for an e-geoscience framework for grid-based data access and Earth process modelling by linking geological and geophysical observations to palaeogeographic models for constraining mantle convection and lithospheric deformation.Read moreRead less
Planet-scale reorganizations of the plate-mantle system. Vast sedimentary basins, fold belts and associated resources represent the main source of Australia's wealth, formed largely as consequences of major global tectonic events. We propose to connect two key national Simulation and Modelling infrastructures to a novel geodynamic modelling tool, developed specifically for modelling plate tectonics at the global and regional scale and suitable to unravel the causes and consequences of sudden gl ....Planet-scale reorganizations of the plate-mantle system. Vast sedimentary basins, fold belts and associated resources represent the main source of Australia's wealth, formed largely as consequences of major global tectonic events. We propose to connect two key national Simulation and Modelling infrastructures to a novel geodynamic modelling tool, developed specifically for modelling plate tectonics at the global and regional scale and suitable to unravel the causes and consequences of sudden global plate tectonic reorganizations. The knowledge-base derived from this work will considerably improve our understanding of catastrophic tectonic events affecting plate boundaries and plate interiors.Read moreRead less
The Subduction Reference Framework: unravelling the causes of long-term sea-level change. Long-term global sea level fluctuations have been a driving force of biogeography, climate change and organic evolution. We will assimilate images of subducted tectonic plates in the Earth's mantle into geodynamic models to establish a novel Subduction Reference Frame for the past 200 million years. This will form the basis for unravelling the effects of subduction on surface topography and sea-level chang ....The Subduction Reference Framework: unravelling the causes of long-term sea-level change. Long-term global sea level fluctuations have been a driving force of biogeography, climate change and organic evolution. We will assimilate images of subducted tectonic plates in the Earth's mantle into geodynamic models to establish a novel Subduction Reference Frame for the past 200 million years. This will form the basis for unravelling the effects of subduction on surface topography and sea-level change. The project outcomes will include predictive models of sedimentation and erosion in continental interiors, and will transform knowledge about the nature and magnitude of natural planetary change. Read moreRead less