Engineering topics
Publications and source records attributed to Moussa, JonathanE..
Generates data for the associated paper and its supplementary data table, which are sets of residues and poles that define rational functions to approximate the Fermi-Dirac distribution.
This piece of software is a new feature implemented inside an existing open-source library. Specifically, it is a new implementation of a density functional (HSE, short for Heyd-Scuseria-Ernzerhof) for a repository of density functionals, the libxc library. It fixes some numerical problems with existing implementations, as outlined in a scientific paper recently submitted for publication. Density functionals are components of electronic structure simulations, which model properties of electrons inside molecules and crystals.