Details

Autor(en) / Beteiligte

• MORTENSEN, J. J
• KAASBJERG, K
• FREDERIKSEN, S. L
• NØRSKOV, J. K
• SETHNA, J. P
• JACOBSEN, K. W

Titel

Bayesian error estimation in density-functional theory

Ist Teil von

• Physical review letters, 2005-11, Vol.95 (21), p.216401.1-216401.4, Article 216401

Ort / Verlag

Ridge, NY: American Physical Society

Erscheinungsjahr

2005

Quelle

PROLA - Physical Review Online Archive

Beschreibungen/Notizen

• 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.