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
Quantum Entanglement of Protons Studied by Electron Scattering at High Momentum Transfer. Eighty years after the establishment of quantum mechanics protons in matter are still largely seen as 'classical' particles, that do not interfere in ways known to occur for light and electrons. There are indications from neutron and electron scattering experiments from solids that, for extremely short time scales, (one-millionth of a nanosecond), this picture is too simple. The proposed experiment seeks t ....Quantum Entanglement of Protons Studied by Electron Scattering at High Momentum Transfer. Eighty years after the establishment of quantum mechanics protons in matter are still largely seen as 'classical' particles, that do not interfere in ways known to occur for light and electrons. There are indications from neutron and electron scattering experiments from solids that, for extremely short time scales, (one-millionth of a nanosecond), this picture is too simple. The proposed experiment seeks to establish this fact for molecules in the gas-phase. As the chemical bond is formed at similar time-scales these experiments will improve our understanding of chemical reactions, and hence be of great value for the chemical industry.Read moreRead less
Synchrotron X-ray absorption fine structure and fundamental X-ray interactions for nano-physics, chemistry and mineralogy. This project will develop new synchrotron techniques for measuring and interpreting X-ray data from materials targeting the nano-environment and bonding. The first wave of synchrotron nanotechnology is nascent. The project's X-ray methods develop techniques in applied mineralogy and catalysis. New insight will address key questions in chemistry, mining and biology.