Topics in Catalysis

, Volume 53, Issue 5, pp 417–422

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

Original Paper

DOI: 10.1007/s11244-010-9451-6

Cite this article as:
Feibelman, P.J. Top Catal (2010) 53: 417. doi:10.1007/s11244-010-9451-6


“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.


Density functional theory (DFT)WaterIceHydrophilicWettingRutheniumDissociationPalladiumStrainCommensuratePlatinumAgICloudSeedingGrapheneIridiumClusterArrayTemplateGrowthScanning tunneling microscopy (STM)Low energy electron diffraction (LEED)

Copyright information

© Sandia National Labs 2010

Authors and Affiliations

  1. 1.Sandia National LaboratoriesAlbuquerqueUSA