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Cover Image, Volume 33, Issue 25
Publication year - 2012
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.23097
Subject(s) - cover (algebra) , van der waals force , benchmark (surveying) , density functional theory , citation , dispersion (optics) , image (mathematics) , computer science , frustration , non covalent interactions , physics , crystallography , combinatorics , condensed matter physics , mathematics , chemistry , artificial intelligence , library science , quantum mechanics , geography , cartography , molecule , mechanical engineering , engineering , hydrogen bond
The cover image shows the crystal structure of V 2 O 5 (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.