Prospects for release-node quantum Monte Carlo

We perform release-node quantum Monte Carlo simulations on the first row diatomic molecules in order to assess how accurately their ground-state energies can be obtained. An analysis of the fermion-boson energy difference is shown to be strongly dependent on the nuclear charge, Z , which in turn det...

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Bibliographic Details
Published in:The Journal of chemical physics 2011-11, Vol.135 (18), p.184109-184109-4
Main Authors: Tubman, Norm M., DuBois, Jonathan L, Hood, Randolph Q., Alder, Berni J.
Format: Article
Language:English
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Summary:We perform release-node quantum Monte Carlo simulations on the first row diatomic molecules in order to assess how accurately their ground-state energies can be obtained. An analysis of the fermion-boson energy difference is shown to be strongly dependent on the nuclear charge, Z , which in turn determines the growth of variance of the release-node energy. It is possible to use maximum entropy analysis to extrapolate to ground-state energies only for the low Z elements. For the higher Z dimers beyond boron, the error growth is too large to allow accurate data for long enough imaginary times. Within the limit of our statistics we were able to estimate, in atomic units, the ground-state energy of Li 2 (−14.9947(1)), Be 2 (−29.3367(7)), and B 2 (−49.410(2)).
ISSN:0021-9606
1089-7690
DOI:10.1063/1.3659143