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Local potential error in quantum Monte Carlo calculations of the Mg ionization potential

✍ Scribed by P.A. Christiansen; L.A. Lajohn

Publisher: Elsevier Science
Year: 1988
Tongue: English
Weight: 302 KB
Volume: 146
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(88)85067-x

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✦ Synopsis

The Mg ionization potential was computed using quantum Monte Carlo simulations with localized effective potentials replacing the core electrons. It was found that good agreement with the experimental value (0.2814(3) au versus 0.2810 experimental) could be obtained when two configurations (3s' and 3~') are included in the QMC trial wavefunction. The excellent agreement seen in a previous study was apparently the result of the cancellation of substantial statistical and local potential errors with errors due to the neglect of core polarization and relativity. The use of the two-configuration trial wavefunction reduced the required computer time by a factor of 22.

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