Discovery Projects - Grant ID: DP140104071

Funding Activity

Website
http://dataportal.arc.gov.au/NCGP/Web/Grant/Grant/DP140104071

Funding Status
Closed

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Funded Activity Summary

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.

Funded Activity Details

Start Date: 01-01-2014

End Date: 31-12-2017

Funding Scheme: Discovery Projects

Funding Amount: $330,000.00

Funder: Australian Research Council

Research Topics

ANZSRC Field of Research (FoR)

Quantum Chemistry | Theoretical and Computational Chemistry | Atomic and Molecular Physics

ANZSRC Socio-Economic Objective (SEO)

Expanding Knowledge in the Chemical Sciences | Expanding Knowledge in the Physical Sciences | Application Software Packages (excl. Computer Games) |

Other Keywords

Application Software Packages (excl. Computer Games) | Atomic and Molecular Physics | Expanding Knowledge in the Chemical Sciences | Expanding Knowledge in the Physical Sciences | Quantum Chemistry | Theoretical and Computational Chemistry

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