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.
Document Details
- Document Type
- Pub Defense Publication
- Publication Date
- Sep 23, 2016
- Source ID
- 10.1063/1.4961095
Entities
People
- Cui Zhang
- Decarlos E. Taylor
- Donald Truhlar
- François Gygi
- Giulia Galli
- Gustavo E. Scuseria
- Ireneusz Bulik
- Jong Won Song
- Julien Toulouse
- János Ángyán
- Kar Rahul
- Kimihiko Hirao
- Krzysztof Szalewicz
- O Anatole von Lilienfeld
- Rafał Podeszwa
- Roberto Peverati
- Thomas M. Henderson
Organizations
- Army Research Office
- Florida Institute of Technology
- National Science Foundation
- Pierre and Marie Curie University
- RIKEN Center for Computational Science
- Rice University
- United States Army Research Laboratory
- United States Department of Energy
- University of Basel
- University of California
- University of California, Davis
- University of Chicago
- University of Delaware
- University of Lorraine
- University of Minnesota
- University of Silesia in Katowice
- Vrije Universiteit Brussel