How well can density functional theory and pair-density functional theory predict the correct atomic charges for dissociation and accurate dissociation energetics of ionic bonds?
Abstract
The accuracy of density functional theory (DFT) is often judged by predicted dissociation energies, but one should also consider charge densities as illustrated here for dissociation of heteronuclear diatomic molecules, including ionic bonds for which local density functionals yield erroneous results.
Document Details
- Document Type
- Pub Defense Publication
- Publication Date
- Jan 01, 2018
- Source ID
- 10.1039/c8cp04280b
Entities
People
- Donald Truhlar
- Junwei Lucas Bao
- Pragya Verma
Organizations
- Air Force Office of Scientific Research
- University of Minnesota
- University of Minnesota Supercomputing Institute
- Yusuf Hamied Department of Chemistry