Dresden 2017 – wissenschaftliches Programm
CPP 71: Frontiers of Electronic-Structure Theory: New Concepts and Developments in Density Functional Theory and Beyond
CPP 71.2: Hauptvortrag
Freitag, 24. März 2017, 11:00–11:30, HSZ 02
Multi-reference density functional theory — •Andreas Savin — Laboratoire de Chimie Théorique, CNRS and UPMC, Univ. Paris VI, Sorbonne University, Paris, France
It is sometimes said that there is no multi-reference density functional theory. The talk presents a personal viewpoint, and will focus on the following points. 1) There are many ways to introduce multi-determinant wave functions into density functional theory. 2) Several variants have been successfully explored. 3) Difficulties inherent to approximations (both for wave functions and density functionals) persist, but can be attenuated.