skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information
  1. Blind test of density-functional-based methods on intermolecular interaction energies

    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. In this work, the performance of several such approaches with respect to highly accurate benchmarks is compared 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.

Search for:
All Records
Author / Contributor
0000000204014376

Refine by:
Resource Type
Availability
Author / Contributor
Research Organization