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Prospects for release-node quantum Monte Carlo
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DOI：10.1063/1.3659143.png)
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Abstract
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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)). (C) 2011 American Institute of Physics. [doi:10.1063/1.3659143]
Keywords:
beryllium
boron
boson systems
fermion systems
ground states
lithium
maximum entropy methods
Monte Carlo methods
nuclear charge
quantum statistical mechanics
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