DFT Versus the Real World (or, Waiting for Godft)

Real-world problems, from the properties of synthetic, nano-structured materials to the nature of bio-materials' interactions, tax the capabilities of modern, approximate Density Functional Theory (DFT) methods. And, progress is often illusory; that is, an improved functional can describe systems of interest less faithfully than an older, cruder one. Examples discussed concern water at hydrophilic surfaces, and the morphology of nano-clusters grown on a graphene-on-precious-metal template. The results suggest that in the absence of considerable prior insight, where energy differences are small, applying DFT to decipher the meaning of well-characterized experimental data is apt to be more successful than to predict molecular-level structure.