Discovery Early Career Researcher Award - Grant ID: DE130101441
Funder
Australian Research Council
Funding Amount
$365,219.00
Summary
Thinking outside the box: spherical geometry in chemistry and physics. Spherical models are extremely powerful for understanding, explaining and predicting physical and chemical phenomena. This work takes advantage of the spherical model superiority to tackle some fundamental unsolved problems in physics and chemistry, and this will lead to new insights in their field.
Accurate and fast quantum simulation to predict chemistry. Quantum mechanical simulation is the most accurate tool available for predicting and understanding chemical reactions. Traditional techniques for performing quantum mechanical simulations of molecular collisions and reactions cannot be applied to more than five or six atoms, meaning that it is not possible to study most chemical reactions in full detail. In this project a new technique for performing these accurate simulations, recently ....Accurate and fast quantum simulation to predict chemistry. Quantum mechanical simulation is the most accurate tool available for predicting and understanding chemical reactions. Traditional techniques for performing quantum mechanical simulations of molecular collisions and reactions cannot be applied to more than five or six atoms, meaning that it is not possible to study most chemical reactions in full detail. In this project a new technique for performing these accurate simulations, recently invented at the Australian National University and allowing the study of much larger systems, will be developed and applied to important outstanding problems in chemical dynamics, ranging from roaming in formaldehyde to atom migration in proteins.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.
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
Gamma-ray spectra from electron-positron annihilation in molecules. Positrons and molecular electrons interact in new ways as compared to the electrons themselves, thus providing novel chemical possibilities. Australian expertise and the best available elsewhere will be combined to produce important new scientific results in this area and provide major training opportunities for young researchers.