Blind test of density-functional-based methods on intermolecular interaction energies

Abstract

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.

Description
Advisor
Degree
Type
Journal article
Keywords
Citation

Taylor, DeCarlos E., Ángyán, János G., Galli, Giulia, et al.. "Blind test of density-functional-based methods on intermolecular interaction energies." The Journal of Chemical Physics, 145, no. 12 (2016) AIP Publishing LLC.: http://dx.doi.org/10.1063/1.4961095.

Has part(s)
Forms part of
Rights
Article is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use.
Link to license
Citable link to this page