M. Kepenekian, R. Robles, R. Korytár, N. Lorente

Imaging and Manipulating Mol.Orb.,3rd AtMol Workshop, Berlin 2012, Springer, pp 117 (2013)

In this chapter we review the main methods for simulating STM images, mainly the Tersoff–Hamman approximation based on the Bardeen approach and full-fledge Landauer calculations based on nonequilibrium Green’s functions (NEGF). However, these methods are built on the electronic structure of the system as computed by density functional theory (DFT). This theory has important limitation for open-shell systems. As a matter of fact, an open-shell molecule on a metallic substrate can lead to correlations among the electrons of the metal. This gives rise to the Kondo effect. Hence, we briefly present a method to implement STM image simulations including the Kondo effect.