Accurate, efficient and simple forces with Quantum Monte Carlo methods

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dc.creatorChiesa, Simone
dc.creatorCeperley, David
dc.creatorZhang, Shiwei
dc.date2004-09-17
dc.date2005-01-13
dc.date.accessioned2026-07-07T05:52:42Z
dc.date.available2026-07-07T05:52:42Z
dc.descriptionComputation 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.
dc.description4 pages, 4 figures. Minor changes. Accepted for publication on PRL
dc.identifierhttps://arxiv.org/abs/physics/0409087
dc.identifierhttp://arxiv.org/abs/physics/0409087
dc.identifierPhys. Rev. Lett. 94, 036404 (2005)
dc.identifierdoi:10.1103/PhysRevLett.94.036404
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/86400
dc.subjectComputational Physics
dc.titleAccurate, efficient and simple forces with Quantum Monte Carlo methods
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