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
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.
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.
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
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
Feedback Processes in Galaxy Formation. We have an opportunity to combine the best Australian theory with the best local and international telescopes, to probe the murky story of how galaxies form and why they look they way they do today. By looking back to a time when the Universe was only 1 billion years old, and comparing what we see with cutting edge supercomputer simulations plus pure theory, we will gain insight into the birth of entire galaxies. The results will form part of the study o ....Feedback Processes in Galaxy Formation. We have an opportunity to combine the best Australian theory with the best local and international telescopes, to probe the murky story of how galaxies form and why they look they way they do today. By looking back to a time when the Universe was only 1 billion years old, and comparing what we see with cutting edge supercomputer simulations plus pure theory, we will gain insight into the birth of entire galaxies. The results will form part of the study of how the universe works - that is driving astrophysics today, and represents pure research for the sake of advancing knowledge and showing us where we fit into the Universe. In doing so we will also advance Australia's base of theoretical and computational expertise.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
Black Hole Accretion: The Effects of Magnetic Fields and Radiation. This project represents a significant contribution by Australian researchers to one of Science's Big Questions: How do Black Holes channel gravitational energy into radiation at many different energies and into high speed outflows. It offers Australian Astronomy an opportunity to expand its endeavours into the rapidly growing and high profile areas of high-energy and computational astrophysics, injecting new expertise into the i ....Black Hole Accretion: The Effects of Magnetic Fields and Radiation. This project represents a significant contribution by Australian researchers to one of Science's Big Questions: How do Black Holes channel gravitational energy into radiation at many different energies and into high speed outflows. It offers Australian Astronomy an opportunity to expand its endeavours into the rapidly growing and high profile areas of high-energy and computational astrophysics, injecting new expertise into the interpretation of multi-wavelength data on accreting black holes. We will train a new cohort of internationally competitive students and early career researchers, equipping them with the advanced computational and modelling skills that are in increasingly higher demand in many technology-based industries.Read moreRead less