Accurate, Efficient, and Simple Forces Computed with Quantum Monte Carlo Methods

Simone Chiesa, D. M. Ceperley, and Shiwei Zhang
Phys. Rev. Lett. 94, 036404 – Published 24 January 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 H2, LiH, CH4, NH3, H2O, 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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  • Received 20 September 2004

DOI:https://doi.org/10.1103/PhysRevLett.94.036404

©2005 American Physical Society

Authors & Affiliations

Simone Chiesa* and D. M. Ceperley

  • Department of Physics, University of Illinois–Urbana-Champaign, Urbana, Illinois 61801, USA

Shiwei Zhang

  • Department of Physics, College of William and Mary, Williamsburg, Virginia 23187, USA

  • *Electronic address: chiesa@uiuc.edu
  • Electronic address: ceperley@uiuc.edu
  • Electronic address: shiwei@physics.wm.edu

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Issue

Vol. 94, Iss. 3 — 28 January 2005

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