A new PhD position 2021

Since its appearance, the density functional theory (DFT) has experienced a vast development, establishing nowadays as the most employed tool to tackle many different aspects of the electronic structure of molecular systems. The density functional theory is, in principle, an exact method. It works with functionals, which give the energy or other properties in terms of the electron density n(r). Only a small but essential contribution to the energy, the exchange-correlation (XC) energy, thus far remains unknown as a functional of the density and has to be approximated. In this regard, current density functional approximations are a far cry from predictable, and consequently, they do not show the desirable transferability among properties.