Structure and energetics of small helium clusters: Quantum simulations using a recent perturbational pair potential

We report accurate ground state energies and structural properties for small clusters of He-4 computed with the diffusion quantum Monte Carlo (DNC) method combined with high quality trial wave functions and using the recent analytical pair potential of Tang, Toennies, and Yiu [Phys. Rev. Lett. 74, 1546 (1995)]. Calculations based on the older HFD-B(He) potential are reported for comparison. The clusters are found to be extremely floppy and to be characterized by very diffuse wave functions. The DMC results for He-4(2) and He-4(3) are in excellent agreement with other calculations using conventional methods. He-4(3) is found to have a noticeable contribution from nearly linear geometries. The internal structure of the clusters is described by a three particle correlation function which reveals a significantly non-spherical internal cluster structure. The energies for all cluster sizes are found to be slightly higher than those obtained with the HFD-B(He) pair potential. Exploratory calculations on the helium trimer indicate that the effects of three body interactions do not exceed the uncertainty margin provided by different state of the art pair potentials. (C) 1997 American Institute of Physics.