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Non-parametric Bayesian approach to extrapolation problems in configuration interaction methods

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 نشر من قبل Sota Yoshida
 تاريخ النشر 2019
  مجال البحث
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 تأليف Sota Yoshida




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We propose a non-parametric extrapolation method based on constrained Gaussian processes for configuration interaction methods. Our method has many advantages: (i) applicability to small data sets such as results of {it ab initio} methods, (ii) flexibility to incorporate constraints, which are guided by physics, into the extrapolation model, (iii) providing predictions with quantified extrapolation uncertainty, etc. In the present study, we show an application to the extrapolation needed in full configuration interaction method as an example.



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