Stability and structure of rare-gas ionic clusters using density functional methods: A study of helium clusters

Several modelings of exchange and correlation forces which can be carried out using density functional theory (DFT) methods have been analyzed to study their efficiency and reliability when evaluating possible competing structures of helium ionic clusters of increasing size. This study examines He-n(+) systems with n from 1 to 7 and compares the present calculations with earlier evaluations that used more conventional, and more computationally intensive, methods with configuration interaction (CI) approaches. The present results indicate that it is indeed possible to strike a fruitful balance between reduction of computational times and quality of the ensuing structural information. (C) 1996 John Wiley & Sons, Inc.