A priori simulations of condensed-phase molecular spectroscopy. Molecular spectroscopy is used to probe phenomena in chemistry, biology, and nanoscience, but interpretation of the results often requires simulation of the spectra. While most applications involve condensed phases, until recently most accurate computations could only be performed for gas-phase molecules. Last year, a major advance has started to emerge, stemming from the production of analytical atomic forces for molecules in exc ....A priori simulations of condensed-phase molecular spectroscopy. Molecular spectroscopy is used to probe phenomena in chemistry, biology, and nanoscience, but interpretation of the results often requires simulation of the spectra. While most applications involve condensed phases, until recently most accurate computations could only be performed for gas-phase molecules. Last year, a major advance has started to emerge, stemming from the production of analytical atomic forces for molecules in excited states obtained using density-functional theory. We will adapt these methods to solve fundamental chemical problems involving the intermolecular interactions of molecules that have absorbed light- in particular, hydrogen-bonding interactions in water, studying, eg., chemical solvation and optical damage to DNA.Read moreRead less
The First Chemically Accurate Tools in Theoretical Materials Research. Non-metallic materials are widely used in catalytic, separation and sensing applications. This project will create a new, accurate, general and systematic approach to the computational study of non-metallic materials and will provide an enormous step forward in our ability to design these materials for specific applications. With ever increasing demand, growing world population and shrinking natural resources, the benefits of ....The First Chemically Accurate Tools in Theoretical Materials Research. Non-metallic materials are widely used in catalytic, separation and sensing applications. This project will create a new, accurate, general and systematic approach to the computational study of non-metallic materials and will provide an enormous step forward in our ability to design these materials for specific applications. With ever increasing demand, growing world population and shrinking natural resources, the benefits of such rational materials design impact on the development of new, safer, more efficient, reusable materials in chemical, engineering, electronic and biological applications. Read moreRead less
Quantum chemical methods: From wavefunction to density functional theory. This project aims to address a major challenge in quantum chemistry - how to extend the applicability of high-level quantum chemical methods to larger molecules. High-level quantum chemical methods can consistently obtain reliable thermochemical and kinetic data, but due to their steep computational cost, they are only applicable to relatively small molecules. The project expects to introduce new concepts and methodologies ....Quantum chemical methods: From wavefunction to density functional theory. This project aims to address a major challenge in quantum chemistry - how to extend the applicability of high-level quantum chemical methods to larger molecules. High-level quantum chemical methods can consistently obtain reliable thermochemical and kinetic data, but due to their steep computational cost, they are only applicable to relatively small molecules. The project expects to introduce new concepts and methodologies that build on recent breakthrough research in the field of ab initio computational chemistry. The new methods should be capable of energetic predictions of unprecedented accuracy for relatively large systems across the Periodic Table and will be used for the development of better density functional theory procedures.Read moreRead less
Linkage Infrastructure, Equipment And Facilities - Grant ID: LE0347499
Funder
Australian Research Council
Funding Amount
$375,000.00
Summary
Development of a High Performance Computing Cluster for ac3 Research. This application proposes the development of a 350 Gflop Beowulf parallel computing cluster that will support high profile research of international significance, spanning the science and technology spectrum, and according with national priority areas identified by Government and the ARC. The facility will provide an urgently needed boost in both aggregate and peak HPC capacity in NSW, thereby facilitating the solution of the ....Development of a High Performance Computing Cluster for ac3 Research. This application proposes the development of a 350 Gflop Beowulf parallel computing cluster that will support high profile research of international significance, spanning the science and technology spectrum, and according with national priority areas identified by Government and the ARC. The facility will provide an urgently needed boost in both aggregate and peak HPC capacity in NSW, thereby facilitating the solution of the next generation of computational research problems. In doing so, it will underpin innovation by world ranking groups in diverse fields such as photonics, complex/intelligent systems, nanotechnology, bioinformatics, quantum physics and chemistry, engineering, and environmental modelling.Read moreRead less
Special Research Initiatives - Grant ID: SR0354636
Funder
Australian Research Council
Funding Amount
$30,000.00
Summary
Australian Computational Molecular Science Network. Computational Molecular Science (CMS) involves the use of theory and computational methods to simulate and visualise molecular systems ranging from small atmospheric species to proteins, nucleic acids, chemical polymers and materials. It represents our most incisive expression of what we understand about the molecular basis of nature. The CMS network will integrate and cross-fertilize both fundamental and application-based expertize in molecula ....Australian Computational Molecular Science Network. Computational Molecular Science (CMS) involves the use of theory and computational methods to simulate and visualise molecular systems ranging from small atmospheric species to proteins, nucleic acids, chemical polymers and materials. It represents our most incisive expression of what we understand about the molecular basis of nature. The CMS network will integrate and cross-fertilize both fundamental and application-based expertize in molecular scale computations in the fields of nanoscience, biomaterials, biotechnology, biomedical science and environmental science. It will uncover and explore critical new interdisciplinary science and create new molecular-based paradigms that will drive advances in these fields over the next decade.Read moreRead less
Molecular Electronics Principles and Applications. This project will establish basic conceptual models and computational methods to understand the nature of conduction, memory storage, and solar to electrical energy conversion processes in molecular devices on the 1-nanometer scale. Fundamental research of chemical processes, device interfaces, characterization techniques, and natural photosynthesis will result in widely applicable advances in nanotechnology. Additionally, novel architectures wi ....Molecular Electronics Principles and Applications. This project will establish basic conceptual models and computational methods to understand the nature of conduction, memory storage, and solar to electrical energy conversion processes in molecular devices on the 1-nanometer scale. Fundamental research of chemical processes, device interfaces, characterization techniques, and natural photosynthesis will result in widely applicable advances in nanotechnology. Additionally, novel architectures will be developed for disruptive new technologies in molecular memory and logic design, as well as in the design of biomimetic solar cells. These developments could lead to new Australian electronics industries and an order of magnitude reduction in the production cost of solar electricity.Read moreRead less
Rational materials design: gas adsorption in porous crystals. This project aims to develop new, general theoretical methods to accurately describe gas adsorption in porous crystals. These will be combined with novel quantum formalisms, allowing the accurate calculation of thermochemical properties of adsorbed gases. The anticipated goals of this project are the design of new materials with enhanced gas storage and separation capabilities, with an emphasis on carbon dioxide, methane and hydrogen ....Rational materials design: gas adsorption in porous crystals. This project aims to develop new, general theoretical methods to accurately describe gas adsorption in porous crystals. These will be combined with novel quantum formalisms, allowing the accurate calculation of thermochemical properties of adsorbed gases. The anticipated goals of this project are the design of new materials with enhanced gas storage and separation capabilities, with an emphasis on carbon dioxide, methane and hydrogen adsorption. The benefits of this project are in the application of these materials to pressing energy and environmental concerns.Read moreRead less
Simulating chemical reactions on quantum computers. This project aims to enable a new capability for simulating practically relevant chemical dynamics and reactivity in regimes where conventional computational chemistry fails. It expects to do so by generating an extensive toolbox of quantum algorithms that would allow quantum computers to carry out otherwise intractable simulations of a wide range of chemical processes using existing quantum devices. As quantum technology matures, these algorit ....Simulating chemical reactions on quantum computers. This project aims to enable a new capability for simulating practically relevant chemical dynamics and reactivity in regimes where conventional computational chemistry fails. It expects to do so by generating an extensive toolbox of quantum algorithms that would allow quantum computers to carry out otherwise intractable simulations of a wide range of chemical processes using existing quantum devices. As quantum technology matures, these algorithms should enable quantum computers to accelerate computational screening of new chemical processes in a wide range of fields, enabling faster discovery of, for example, improved catalysts, batteries, medicines, fuels, and solar cells.Read moreRead less
Entanglement as resource for quantum technology. This project focuses on groundbreaking research in quantum information theory, an exciting new area of fundamental physics that underpins the development of quantum technologies. Australia has already invested heavily in one particular quantum technology: computation. Our project, if successful, will enable an Australian research effort into other quantum technologies for communication, metrology, data storage and security. This project will as ....Entanglement as resource for quantum technology. This project focuses on groundbreaking research in quantum information theory, an exciting new area of fundamental physics that underpins the development of quantum technologies. Australia has already invested heavily in one particular quantum technology: computation. Our project, if successful, will enable an Australian research effort into other quantum technologies for communication, metrology, data storage and security. This project will assist in elevating Australia to a major international research centre in quantum information theory, complementing its existing strength in experiment, and will provide extensive training of early career researchers.Read moreRead less
Quantum control in mesoscopic condensed matter systems. Semiconductor devices are at the foundation of modern technology. Industrial nanofabrication techniques can now produce devices near the atomic scale, and state-of-the-art experiments have demonstrated the previously unimaginable ability to manipulate individual electrons. This project will develop new techniques to control such quantum circuits and couple them together to form useful devices. New experiments to test these schemes will be p ....Quantum control in mesoscopic condensed matter systems. Semiconductor devices are at the foundation of modern technology. Industrial nanofabrication techniques can now produce devices near the atomic scale, and state-of-the-art experiments have demonstrated the previously unimaginable ability to manipulate individual electrons. This project will develop new techniques to control such quantum circuits and couple them together to form useful devices. New experiments to test these schemes will be proposed. This project will provide a foundation for future information processing technologies such as quantum computers.Read moreRead less