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
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