Discovery Projects - Grant ID: DP160100246

Funded Activity Summary

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.

Funded Activity Details

Start Date: 01-01-2016

End Date: 31-12-2021

Funding Scheme: Discovery Projects

Funding Amount: $717,400.00

Funder: Australian Research Council

Research Topics

ANZSRC Field of Research (FoR)

Condensed Matter Modelling and Density Functional Theory | Degenerate Quantum Gases and Atom Optics | Quantum Chemistry | Theoretical and Computational Chemistry

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) | Condensed Matter Modelling and Density Functional Theory | Degenerate Quantum Gases and Atom Optics | Expanding Knowledge in the Chemical Sciences | Expanding Knowledge in the Physical Sciences | Quantum Chemistry | Theoretical and Computational Chemistry

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