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We describe a first principles method to calculate scanning tunnelingmicroscopy (STM) images, and compare the results to well-characterizedexperiments combining STM with atomic force microscopy (AFM). The theory isbased on density functional theory (DFT) with a localized basis set, where thewave functions in the vacuum gap are computed by propagating thelocalized-basis wave functions into the gap using a real-space grid.Constant-height STM images are computed using Bardeen's approximation method,including averaging over the reciprocal space. We consider copper adatoms andsingle CO molecules adsorbed on Cu(111), scanned with a single-atom copper tipwith and without CO functionalization. The calculated images agree withstate-of-the-art experiments, where the atomic structure of the tip apex isdetermined by AFM. The comparison further allows for detailed interpretation ofthe STM images.

Analysis of STM images with pure and CO-functionalized tips: A first-principles and experimental study