dorsal/arxiv
View SchemaAccurate, efficient and simple forces with Quantum Monte Carlo methods
| Authors | Simone Chiesa, David Ceperley, Shiwei Zhang |
|---|---|
| Categories | |
| ArXiv ID | physics/0409087 |
| URL | https://arxiv.org/abs/physics/0409087 |
| DOI | 10.1103/PhysRevLett.94.036404 |
| Journal | Phys. Rev. Lett. 94, 036404 (2005) |
Abstract
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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"abstract": "Computation of ionic forces using quantum Monte Carlo methods has long been a\nchallenge. We introduce a simple procedure, based on known properties of\nphysical electronic densities, to make the variance of the Hellmann-Feynman\nestimator finite. We obtain very accurate geometries for the molecules H$_2$,\nLiH, CH$_4$, NH$_3$, H$_2$O and HF, with a Slater-Jastrow trial wave function.\nHarmonic frequencies for diatomics are also in good agreement with experiment.\nAn antithetical sampling method is also discussed for additional reduction of\nthe variance.",
"arxiv_id": "physics/0409087",
"authors": [
"Simone Chiesa",
"David Ceperley",
"Shiwei Zhang"
],
"categories": [
"physics.comp-ph"
],
"doi": "10.1103/PhysRevLett.94.036404",
"journal_ref": "Phys. Rev. Lett. 94, 036404 (2005)",
"title": "Accurate, efficient and simple forces with Quantum Monte Carlo methods",
"url": "https://arxiv.org/abs/physics/0409087"
},
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