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We present a method capable of calculating elastic scanning tunnelingmicroscopy (STM) currents from localized atomic orbital density functionaltheory (DFT). To overcome the poor accuracy of the localized orbitaldescription of the wave functions far away from the atoms, we propagate thewave functions, using the total DFT potential. From the propagated wavefunctions, the Bardeen's perturbative approach provides the tunneling current.To illustrate the method we investigate carbon monoxide adsorbed on a Cu(111)surface and recover the depression/protrusion observed experimentally withnormal/CO-functionalized STM tips. The theory furthermore allows us to discussthe significance of $s$- and $p$-wave tips.

Scanning tunneling microscopy current from localized basis orbital density functional theory