DeCarlos E Taylor, János G Ángyán, Giulia Galli, Cui Zhang, Francois Gygi, Kimihiko Hirao, Jong Won Song, Kar Rahul, O Anatole von Lilienfeld, Rafał Podeszwa, Ireneusz W Bulik, Thomas M Henderson, Gustavo E Scuseria, Julien Toulouse, Roberto Peverati, Donald G Truhlar, Krzysztof Szalewicz
In 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.
September 28, 2016: Journal of Chemical Physics