Cover Image, Volume 33, Issue 25


original image

The cover image shows the crystal structure of V2O5 (grey: V, red: O). The bonding between the layers is dominated by weak interactions of van der Waals type. Conventional density functional theory (DFT) methods do not describe the structure and energetics correctly. This is a general problem for all systems where nonlocal dispersion effects play a role. On page 2023, Werner Reckien, Florian Janetzko, Michael F. Peintinger, and Thomas Bredow describe the implementation of an empirical dispersion correction (Grimme's DFT-D3 scheme) into a plane wave code that enables a correct description of weak noncovalent interactions in solids. Benchmark tests on selected solids, surfaces, and adsorbate systems demonstrate a significant improvement over standard DFT.