Abstract
We propose to expand the nonadiabatic solution of the Schrödinger equation as a linear combination of explicity correlated exponentials. A series of trial wavefunctions has been optimized minimizing the variance of the local energy for the H 2 + and dipositronium (Ps 2) molecules in their ground state, without resorting to the Born-Oppenheimer approximation: the calculations have been performed using the variational Monte Carlo method. In a diffusion Monte Carlo simulation a 6-term wavefunction allowed us to compute the exact energy of the Ps 2 system −0.51601 hartree with a variance of 0.00001 hartree.
Published Version
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