Jb. Anderson et al., AN EXACT QUANTUM MONTE-CARLO CALCULATION OF THE HELIUM HELIUM INTERMOLECULAR POTENTIAL, The Journal of chemical physics, 99(1), 1993, pp. 345-351
We report ''exact'' ab initio calculations of potential energies for t
he interaction of two helium atoms. The quantum Monte Carlo method use
d is exact in that it requires no mathematical or physical approximati
ons beyond those of the Schrodinger equation. As in most Monte Carlo m
ethods there is a statistical or sampling error which is readily estim
ated. For the equilibrium internuclear distance of 5.6 bohr, the calcu
lated electronic energy is - 5.807 483 6 +/- 0.000 000 3 hartrees and
the corresponding well depth (epsilon/k) is 11.01 +/- 0.10 K. The calc
ulated total energies are approximately 0.004 hartrees or 1200 K below
the most recent variational calculations of Liu and McLean [J. Chem.
Phys. 92, 2348 (1989)]. The calculated interaction energies are in exc
ellent agreement with the interaction energies of Liu and McLean and w
ith a recent experimental/theoretical compromise potential energy curv
e of Aziz and Slaman [J. Chem. Phys. 94, 8047 (199 1 ) ] which success
fully predicts a variety of experimental measurements. The error bars
of the ''exact'' quantum Monte Carlo interaction energies straddle the
Liu-McLean and Aziz-Slaman results. The Monte Carlo results support t
he existence of a bound dimer state.