Accurate, efficient and simple forces with Quantum Monte Carlo methods

Details Accurate, efficient and simple forces with Quantum Monte Carlo methods Accurate, efficient and simple forces with Quantum Monte Carlo methods

2004-09-17

arxiv.org/abs/physics/0409087v2

Phys. Rev. Lett. 94, 036404 (2005)

Physics

Computational Physics

4 pages, 4 figures. Minor changes. Accepted for publication on PRL

Scientific paper

10.1103/PhysRevLett.94.036404

Computation of ionic forces using quantum Monte Carlo methods has long been a challenge. We introduce a simple procedure, based on known properties of physical electronic densities, to make the variance of the Hellmann-Feynman estimator finite. We obtain very accurate geometries for the molecules H$_2$, LiH, CH$_4$, NH$_3$, H$_2$O and HF, with a Slater-Jastrow trial wave function. Harmonic frequencies for diatomics are also in good agreement with experiment. An antithetical sampling method is also discussed for additional reduction of the variance.

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