Speaker: Emmanuel Fromager, lab. de Chimie Quantique (Unistra)

I will introduce in this presentation an in-principle-exact Born-Huang-based density functional theory of electrons and nuclei [1]. In this approach, the nuclear and (geometry-dependent) electronic densities are used as basic variables. The concept of Kohn-Sham molecule, where electrons interact with the nuclei but not among themselves, and from which both true physical densities can be recovered, in principle exactly, will be introduced within the present formalism.
An exact adiabatic connection formula will be derived and discussed for the Hartree-exchange correlation energy of the electrons within the molecule and, on that basis, a practical adiabatic density-functional approximation will be proposed.
[1] E. Fromager and B. Lasorne, arXiv:2312.15080 (2023)

Contact : Arnaud Gloppe (Arnaud.Gloppe@ipcms.unistra.fr) – Guillaume SCHULL (schull@unistra.fr)