Generalised density functional theory for accurate chemistry

该项目旨在构建两种预测化学结构的新方法：成键和反应性。其中的第一个(GLDA2)对于模拟其电子被限制在二维平面上的分子是有用的。第二个(GLDA3)对于模拟具有自由电子的分子是有用的。该项目计划在用户友好的软件包中实施这两种方法，并向澳大利亚和世界各地的研究人员提供这两种方法，以提高化学、生物、医药和农业领域的制造效率。与他们试图取代的半经验方法不同，这两种新方法将从球体或超球体上电子的性质派生出来，从而拥有坚实的量子力学基础。

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.