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
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
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