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Workshops

International Workshop on 'New challenges in Reduced Density Matrix Functional Theory: Symmetries, time-evolution and entanglement'

September 26, 2017 to September 29, 2017
Location : CECAM-HQ-EPFL, Lausanne, Switzerland
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Finite Uniform Electron Gases

Peter Gill
Australian National University, Australia

Abstract

Traditional density functional theory (DFT) emerged from, and remains firmly connected to, the study of the infinite uniform electron gas (IUEG) and many popular DFT functionals are constructed so that they yield correct exchange / correlation energies when applied to such systems [1].

Recently, we have shown that the IUEG is a limiting case of a much larger class of finite uniform electron gases (FUEGs) and that there are strong arguments for reconstructing DFT functionals so that they are also correct when applied to these finite systems [2,3].

In this lecture, I will discuss the mathematical treatment of FUEGs and argue that they are also potent sources of information for the construction and testing of new RDMFT models.



References

[1] R. G. Parr and W. Yang, Density-functional theory of atoms and molecules, Oxford, Clarendon Press, 1989.
[2] P. F. Loos and P. M. W. Gill, J. Chem. Phys. 135 214111 (2011).
[3] P. M. W. Gill and P. F. Loos, Theor. Chem. Acc. 131 1069 (2012).