Development of an exchange–correlation functional with uncertainty quantification capabilities for density functional theory
نویسندگان
چکیده
منابع مشابه
Development of an exchange-correlation functional with uncertainty quantification capabilities for density functional theory
This paper presents the development of a new exchange-correlation functional from the point of view of machine learning. Using atomization energies of solids and small molecules, we train a linear model for the exchange enhancement factor using a Bayesian approach which allows for the quantification of uncertainties in the predictions. A relevance vector machine is used to automatically select ...
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ژورنال
عنوان ژورنال: Journal of Computational Physics
سال: 2016
ISSN: 0021-9991
DOI: 10.1016/j.jcp.2016.01.034