Nonparametric Bayesian approach to extrapolation problems in configuration interaction methods

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Authors Sota Yoshida
Journal/Conference Name Physical Review C
Paper Category
Paper Abstract 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.
Date of publication 2020
Code Programming Language Julia

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