Generalization of the Local Density Approximation

Density functional theory (DFT) has become the most popular and widely used approach in quantum chemistry.  Most of the common density functionals are based on the properties of the infinite uniform electron gas and this is called the Local Density Approximation (LDA).  However, we recently discovered that finite uniform electron gases (for example, on the surface of a sphere) have different properties and, for many chemical purposes, these are a better starting point than the infinite gas.  We have therefore embarked on a large, systematic study of the properties of these finite electron gases, so that we can then reconstruct the LDA.


This project is supported by Discovery Grants (DP120104740 and DP140104071) from the Australian Research Council.