Abstract : A systematic strategy for the calculation of density functionals (DFs) consists in coding informations about the density and the energy into polynomials of the degrees of freedom of wave functions. DFs and Kohn-Sham potentials (KSPs) are then obtained by standard elimination procedures of such degrees of freedom between the polynomials. Numerical examples illustrate the formalism.
https://hal-cea.archives-ouvertes.fr/cea-02888099 Contributor : Bruno SavelliConnect in order to contact the contributor Submitted on : Thursday, July 2, 2020 - 5:20:52 PM Last modification on : Friday, April 1, 2022 - 2:52:02 PM Long-term archiving on: : Thursday, September 24, 2020 - 5:46:11 AM