LOCAL-DENSITY FUNCTIONAL-STUDIES OF ELECTRONIC-STRUCTURE OF BE-135

Results of extensive studies of metallic beryllium modeled with 135 at oms are reported using a first-principles total energy molecular clust er approach based on the local density approximation. Binding energy, ionization potential, charge density, Mulliken populations, density of states and atomic forces are calculated. The results show that the gr ound state of Be-135 is of a'' symmetry. The binding energy is 77.5 kc al/mol which is very close to the binding energy of bulk Be (75.3 kcal /mol). Comparison with earlier results from Hartree-Fock calculations shows significant differences in the calculated binding energy, ioniza tion potential, and Mulliken populations. (C) 1995 American Institute of Physics.