Quantum algorithms for quantum chemistry. This project aims to develop more efficient algorithms to simulate quantum chemistry on quantum computers. Quantum computers have the potential to perform calculations that would be intractable for even the largest supercomputers, but need to be programmed in a radically different way to achieve this speed. One of the most important applications of quantum computers is to simulate quantum mechanics to predict the properties of molecules and materials, an ....Quantum algorithms for quantum chemistry. This project aims to develop more efficient algorithms to simulate quantum chemistry on quantum computers. Quantum computers have the potential to perform calculations that would be intractable for even the largest supercomputers, but need to be programmed in a radically different way to achieve this speed. One of the most important applications of quantum computers is to simulate quantum mechanics to predict the properties of molecules and materials, and thereby design them. Current quantum algorithms are very resource intensive, making them impractical for the foreseeable future. The expected outcome of this project is to provide much more efficient algorithms that can be run on quantum processors in the near future.Read moreRead less
Enhancing control capabilities and robustness in the engineering of quantum ensembles. This project will develop novel fundamental quantum ensemble control approaches and methodologies that are important to emerging quantum technology. The expected outcomes are new theories and powerful quantum control algorithms which will play an important role in establishing Australian industries based on quantum technology.
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
Development of a molecular flash memory for long-term, extremely high-capacity, unpowered data storage. This collaborative project with INTEL will demonstrate an array of Flash-RAM molecular-memory cells capable, at room temperature, of storing a terabit of data on an area of 2 square mm. This data density is more than four orders of magnitude greater than any commercially available technology and unattainable by conventional silicon-based electronics. We will design and optimize the memory cel ....Development of a molecular flash memory for long-term, extremely high-capacity, unpowered data storage. This collaborative project with INTEL will demonstrate an array of Flash-RAM molecular-memory cells capable, at room temperature, of storing a terabit of data on an area of 2 square mm. This data density is more than four orders of magnitude greater than any commercially available technology and unattainable by conventional silicon-based electronics. We will design and optimize the memory cell, develop the synthesis method, synthesize arrays of the memory cells, and develop new molecular addressing technologies.Read moreRead less
Inception of a Practical, Biomimetic, Flexible Photovoltaic Device. This project will design and synthesise new, complex, functional organic molecules and assemble them to create a new type of photovoltaic cell. This device will be designed using biomimetic principles to emulate many of the efficient photosynthetic solar energy conversion processes that occur in plants. A key feature is that near atomic-level control will be achieved over the entire device structure, facilitating the establish ....Inception of a Practical, Biomimetic, Flexible Photovoltaic Device. This project will design and synthesise new, complex, functional organic molecules and assemble them to create a new type of photovoltaic cell. This device will be designed using biomimetic principles to emulate many of the efficient photosynthetic solar energy conversion processes that occur in plants. A key feature is that near atomic-level control will be achieved over the entire device structure, facilitating the establishment of a clear path towards the commercial production of solar cells that are simultaneously highly efficient, long lasting, flexible, and very cheap to manufacture.Read moreRead less
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
Double resonance spectroscopy for astrochemistry. We will use advanced laser techniques to probe simulated astrophysical environments with a view to identifying molecules in space. The types of molecules under study are also of direct relevance to other fields such as combustion, and will reveal details of the chemistry of pollution and atmospheres.
Realistic models of permeation in ion channels. Ion channels are formed by proteins in cell membranes and provide pathways for fast and controlled flow of selected ions. This activity generates action potentials in nerves and muscles that forms the basis of all movement, sensation and thought processes. Recent determination of the crystal structure of channel proteins has enabled construction of models that can relate channel function to its structure--necessary for understanding their operati ....Realistic models of permeation in ion channels. Ion channels are formed by proteins in cell membranes and provide pathways for fast and controlled flow of selected ions. This activity generates action potentials in nerves and muscles that forms the basis of all movement, sensation and thought processes. Recent determination of the crystal structure of channel proteins has enabled construction of models that can relate channel function to its structure--necessary for understanding their operation and seeking cures for diseases caused by their malfunction. This project aims to develop accurate ion-protein-water interactions for permeation models based on stochastic and molecular dynamics simulations using both classical and quantum mechanical methods.Read moreRead less
Quantum mechanical and dynamical investigation of ion channels. Many genetic diseases result from mutations in the genes that transcribe the channel proteins. Ion channels are also primary targets for development of therapeutic drugs for many ailments. Development of proper simulation tools is essential for a molecular-level understanding of their operation, which will be very helpful in finding treatments for genetic diseases as well as new drugs that target ion channels. Another aim of the p ....Quantum mechanical and dynamical investigation of ion channels. Many genetic diseases result from mutations in the genes that transcribe the channel proteins. Ion channels are also primary targets for development of therapeutic drugs for many ailments. Development of proper simulation tools is essential for a molecular-level understanding of their operation, which will be very helpful in finding treatments for genetic diseases as well as new drugs that target ion channels. Another aim of the project is to provide research training in computational biology. Research in this area is rapidly growing elsewhere but it has been rather neglected in Australia, and there is a shortage of researchers with such skills at present.Read moreRead less
Special Research Initiatives - Grant ID: SR0354741
Funder
Australian Research Council
Funding Amount
$10,000.00
Summary
Quantum Many-Body Systems Network: Breakthrough Science and Frontier Technologies. This Initiative will bring together leading researchers with complementary expertise in mathematics and the enabling sciences to form a Network fostering world leading fundamental research and innovation in quantum many-body systems. The collaborative effort between mathematicians with powerful and sophisticated new techniques and physicists and chemists with deep insight into the challenges and opportunities of t ....Quantum Many-Body Systems Network: Breakthrough Science and Frontier Technologies. This Initiative will bring together leading researchers with complementary expertise in mathematics and the enabling sciences to form a Network fostering world leading fundamental research and innovation in quantum many-body systems. The collaborative effort between mathematicians with powerful and sophisticated new techniques and physicists and chemists with deep insight into the challenges and opportunities of the quantum realm will lead to breakthrough science of vital importance to the development of frontier technologies in Australia. This Network will also place a strong emphasis on research training, the mentoring of early career researchers and establishing collaborations with leading international research groups and networks.
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