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CPP: Fachverband Chemische Physik und Polymerphysik

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.