Relativistic Homogeneous Electron Gas, Application on Range-Separated Relativistic Density Functional Theory

J. Paquier
Laboratoire de Chimie Théorique - UMR7616 UPMC & CNRS, Paris, France
Mercredi 28 Juin 2017, 11h00
bibliothèque LCT, tour 12 - 13, 4^ème étage

Range-separated density-functional theory allows one to rigorously combine a (semi)local density-functional approximation for the short-range part of the electron-electron interaction with explicit many-body methods for the long-range part of the electron-electron interaction.
This theory has been designed first with non-relativistic formalism, but may be extended so as to encompass systems with relativistic properties as it was recently done by Kullie and Saue through the use of the Dirac-Coulomb hamiltonian, but using a non-relativistic short-range functional.
The goal of this work was to study short-range relativistic effects in order to design such a relativistic short-range exchange-correlation functional to describe more accurately heavy atoms. This study was constituted by an extensive work on the relativistic homogeneous electron gas, leading to a lda level relativistic short-range exchange functional.