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
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
Towards a high density silicon phase change memory device. This project builds upon our exciting recent findings that amorphous silicon can be transformed to a conducting crystalline phase following small-scale indentation. Furthermore the process is reversible as re-indentation can induce a transformation back to insulating amorphous silicon. This process appears to occur in extremely small (nanoscale) volumes of silicon. We plan to explore the viability of exploiting this behaviour to develo ....Towards a high density silicon phase change memory device. This project builds upon our exciting recent findings that amorphous silicon can be transformed to a conducting crystalline phase following small-scale indentation. Furthermore the process is reversible as re-indentation can induce a transformation back to insulating amorphous silicon. This process appears to occur in extremely small (nanoscale) volumes of silicon. We plan to explore the viability of exploiting this behaviour to develop an entirely new information storage system: a high-density silicon phase change memory. This project aims to study small-scale transformation behaviour in silicon and to design demonstrator memory devices based on both micro-electromechanical systems and solid state technologies.Read moreRead less