Bayesian error estimation in density-functional theory

Jens Jørgen Mortensen, Kristen Kaasbjerg, Søren Lund Frederiksen, Jens Kehlet Nørskov, J.P. Sethna, Karsten Wedel Jacobsen

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We present a practical scheme for performing error estimates for density-functional theory calculations. The approach, which is based on ideas from Bayesian statistics, involves creating an ensemble of exchange-correlation functionals by comparing with an experimental database of binding energies for molecules and solids. Fluctuations within the ensemble can then be used to estimate errors relative to experiment on calculated quantities such as binding energies, bond lengths, and vibrational frequencies. It is demonstrated that the error bars on energy differences may vary by orders of magnitude for different systems in good agreement with existing experience.
Original languageEnglish
JournalPhysical Review Letters
Issue number21
Pages (from-to)216401
Publication statusPublished - 2005

Bibliographical note

Copyright 2005 American Physical Society


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