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
Accurate quantum chemistry via quadrature and resolution. This project seeks to develop two radical new approaches to the integration problem which lies at the heart of quantum chemistry. The first approach will systematically exploit the fact that the energy integral is a totally symmetric function of the electronic coordinates. The second approach will systematically develop one-electron resolutions of the many-electron operators that appear in explicitly correlated quantum chemical methods. A ....Accurate quantum chemistry via quadrature and resolution. This project seeks to develop two radical new approaches to the integration problem which lies at the heart of quantum chemistry. The first approach will systematically exploit the fact that the energy integral is a totally symmetric function of the electronic coordinates. The second approach will systematically develop one-electron resolutions of the many-electron operators that appear in explicitly correlated quantum chemical methods. After developing the underlying theory of these two approaches, this project will implement them efficiently in accessible software, so that they can be used by the scientific community to perform more accurate molecular modelling than has been possible in the past.Read moreRead less
Improved density functional approximations from a new model of the uniform electron gas. By studying the way that electrons move on the surface of a sphere, this project will systematically construct new methods for studying and predicting chemistry using the laws of quantum mechanics. The work will pave the way for even complicated chemical reactions to be investigated using standard PC or Mac computers.
Generalised density functional theory for accurate chemistry. The project aims to construct two new methods for predicting chemical structure, bonding and reactivity. The first of these (gLDA2) would be useful for modelling molecules whose electrons are constrained to a two-dimensional plane. The second (gLDA3) would be useful for modelling molecules with unconstrained electrons. The project plans to implement the two methods in user-friendly software packages and made available to researchers i ....Generalised density functional theory for accurate chemistry. The project aims to construct two new methods for predicting chemical structure, bonding and reactivity. The first of these (gLDA2) would be useful for modelling molecules whose electrons are constrained to a two-dimensional plane. The second (gLDA3) would be useful for modelling molecules with unconstrained electrons. The project plans to implement the two methods in user-friendly software packages and made available to researchers in Australia and around the world improve manufacturing efficiency in the chemical, biological, medicinal and agricultural contexts. Unlike the semi-empirical approaches that they seek to replace, these two new methods will be derived from the properties of electrons on spheres or hyperspheres and thereby have a solid foundation in quantum mechanics.Read moreRead less