Lower bound on the ground-state energies of atoms and molecules by variational quantum Monte Carlo methods

Lawrence R. Pratt
Phys. Rev. A 40, 6077 – Published 1 November 1989
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Abstract

It is pointed out that the rms fluctuation of the local energy encountered in variational Monte Carlo calculations, together with the expected energy, can be used to produce a nontrivial lower bound on the ground-state energies of atoms and molecules. This lower bound has the desirable properties of general accessibility (via Monte Carlo calculations) and linear sensitivity to deviations of the trial wave function from the exact wave function. These qualities of accessibility and sensitivity are demonstrated with numerical data obtained from recent Monte Carlo calculations on the helium atom and the hydride ion.

  • Received 30 January 1989

DOI:https://doi.org/10.1103/PhysRevA.40.6077

©1989 American Physical Society

Authors & Affiliations

Lawrence R. Pratt

  • Chemical and Laser Sciences Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545

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Issue

Vol. 40, Iss. 10 — November 1989

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