Authors
Rajendra R Zope, Yoh Yamamoto, Carlos M Diaz, Tunna Baruah, Juan E Peralta, Koblar A Jackson, Biswajit Santra, John P Perdew
Publication date
2019/12/7
Journal
The Journal of Chemical Physics
Volume
151
Issue
21
Publisher
AIP Publishing
Description
Self-interaction (SI) error, which results when exchange-correlation contributions to the total energy are approximated, limits the reliability of many density functional approximations. The Perdew-Zunger SI correction (PZSIC), when applied in conjunction with the local spin density approximation (LSDA), improves the description of many properties, but overall, this improvement is limited. Here, we propose a modification to PZSIC that uses an iso-orbital indicator to identify regions where local SICs should be applied. Using this local-scaling SIC (LSIC) approach with LSDA, we analyze predictions for a wide range of properties including, for atoms, total energies, ionization potentials, and electron affinities and, for molecules, atomization energies, dissociation energy curves, reaction energies, and reaction barrier heights. LSIC preserves the results of PZSIC-LSDA for properties where it is successful and provides …
Total citations
202020212022202320241719112013
Scholar articles
RR Zope, Y Yamamoto, CM Diaz, T Baruah, JE Peralta… - The Journal of Chemical Physics, 2019