Selfhyphen;interaction corrected density functionals and the structure of metal clusters

摘要

An approach, based upon the Carndash;Parrinello method, for finding the electronic ground state for a selfhyphen;interaction corrected density functional theory is described. The influence of the selfhyphen;interaction correction for the groundhyphen;state properties and for predicted equilibrium molecular structures is illustrated with reference to calculations on small clusters of sodium.