Abstract
Variational and fixed-node diffusion Monte Carlo methods are applied to study the structural and valence electronic properties of clusters. Binding energies for agree within with experiments and within when the fixed-node error is decreased by using natural orbitals. For we show that the local density approximation overbinds by . We determined unambiguously (i) the role of correlation in the energy ordering for different structures, including our new lowest energy structure of , and (ii) a different ground state for than the one predicted by the local density approximation.
- Received 18 July 1994
DOI:https://doi.org/10.1103/PhysRevLett.74.1323
©1995 American Physical Society