orbital free DFT

The central research goal of the project is to develop methods that improve the applicability of orbital free density functional theory for electronic structure of molecules. By exploiting fundamental properties of exact energy density functionals (convexity and linear response) we hope to improve optimization methods and approximate kinetic energy functionals. State of the art orbital free method have the advantage of being computationally very efficient, but come at the cost of reduced accuracy. That is why we explore their applicability to describe the large environment in the context of embedding schemes. Compared to more standard molecular modelling approaches, orbital free methods can describe molecular binding processes.