基于密度泛函方法的分子间相互作用能的盲测
Blind test of density-functional-based methods on intermolecular interaction energies.
作者信息
Taylor DeCarlos E, Ángyán János G, Galli Giulia, Zhang Cui, Gygi Francois, Hirao Kimihiko, Song Jong Won, Rahul Kar, Anatole von Lilienfeld O, Podeszwa Rafał, Bulik Ireneusz W, Henderson Thomas M, Scuseria Gustavo E, Toulouse Julien, Peverati Roberto, Truhlar Donald G, Szalewicz Krzysztof
机构信息
U.S. Army Research Laboratory, Aberdeen Proving Ground, Aberdeen, Maryland 21005-5069, USA.
CNRS, CRM, UMR 7036, Vandœuvre-lès-Nancy F-54506, France and Université de Lorraine, CRM, UMR 7036, Vandœuvre-lès-Nancy F-54506, France.
出版信息
J Chem Phys. 2016 Sep 28;145(12):124105. doi: 10.1063/1.4961095.
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.
在过去十年中，已开发出多种方法来解决（半）局域密度泛函理论（DFT）在描述分子间相互作用方面的不足。本文针对十个二聚体的一组与分离相关的相互作用能，比较了其中几种方法相对于高精度基准的性能。由于在收集基于DFT的结果之前基准是未知的，所以这种比较构成了对这些方法的一次盲测。
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