SELF-INTERACTION CORRECTED DENSITY FUNCTIONALS AND THE STRUCTURE OF METAL-CLUSTERS

Authors
FOIS ES PENMAN JI MADDEN PA
Citation
Es. Fois et al., SELF-INTERACTION CORRECTED DENSITY FUNCTIONALS AND THE STRUCTURE OF METAL-CLUSTERS, The Journal of chemical physics, 98(8), 1993, pp. 6352-6360
Citations number
32
Journal title
The Journal of chemical physics → ACNP
ISSN journal
00219606
Volume
98
Issue
8
Year of publication
1993
Pages
6352 - 6360
Database
ISI
SICI code
0021-9606(1993)98:8<6352:SCDFAT>2.0.ZU;2-P
Abstract
An approach, based upon the Car-Parrinello method, for finding the ele ctronic ground state for a self-interaction corrected density function al theory is described. The influence of the self-interaction correcti on for the ground-state properties and for predicted equilibrium molec ular structures is illustrated with reference to calculations on small clusters of sodium.