Browsing by Author "Rahul, Kar"
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Item Blind test of density-functional-based methods on intermolecular interaction energies(AIP Publishing LLC., 2016) Taylor, DeCarlos E.; Ángyán, János G.; Galli, Giulia; Zhang, Cui; Gygi, Francois; Hirao, Kimihiko; Song, Jong Won; Rahul, Kar; von Lilienfeld, O. Anatole; Podeszwa, Rafał; Bulik, Ireneusz W.; Henderson, Thomas M.; Scuseria, Gustavo E.; Toulouse, Julien; PIn the past decade, a number of approaches have been developed to fix the failure of (semi)local density-functional theory (DFT) in describing intermolecular interactions. The performance of several such approaches with respect to highly accurate benchmarks is compared here on a set of separation-dependent interaction energies for ten dimers. Since the benchmarks were unknown before the DFT-based results were collected, this comparison constitutes a blind test of these methods.