Bayesian approach to the calculation of lateral interactions: NO/Rh(111)

A.P.J. Jansen; C. Popa

doi:10.1103/PhysRevB.78.085404

Bayesian approach to the calculation of lateral interactions: NO/Rh(111)

A.P.J. Jansen
, C. Popa

Research output: Contribution to journal › Article › Academic › peer-review

21 Citations (Scopus)

228 Downloads (Pure)

Abstract

We show how Bayesian statistics and density-functional theory can be combined to compute reliable values for the interactions in a cluster expansion for adsorbates on a surface. The method is an alternative to the leave-one-out cross-validation method. We show that it easily selects which interactions can be determined even if the total number of possible interactions is very large. We have applied the method to NO/Rh(111). Based on the interactions we have determined for this system we have predicted some structures, which have been confirmed by scanning-tunneling microscopy.

Original language	English
Article number	085404
Pages (from-to)	085404-1/9
Number of pages	9
Journal	Physical Review B
Volume	78
Issue number	8
DOIs	https://doi.org/10.1103/PhysRevB.78.085404
Publication status	Published - 2008

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title = "Bayesian approach to the calculation of lateral interactions: NO/Rh(111)",

abstract = "We show how Bayesian statistics and density-functional theory can be combined to compute reliable values for the interactions in a cluster expansion for adsorbates on a surface. The method is an alternative to the leave-one-out cross-validation method. We show that it easily selects which interactions can be determined even if the total number of possible interactions is very large. We have applied the method to NO/Rh(111). Based on the interactions we have determined for this system we have predicted some structures, which have been confirmed by scanning-tunneling microscopy.",

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AB - We show how Bayesian statistics and density-functional theory can be combined to compute reliable values for the interactions in a cluster expansion for adsorbates on a surface. The method is an alternative to the leave-one-out cross-validation method. We show that it easily selects which interactions can be determined even if the total number of possible interactions is very large. We have applied the method to NO/Rh(111). Based on the interactions we have determined for this system we have predicted some structures, which have been confirmed by scanning-tunneling microscopy.

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Bayesian approach to the calculation of lateral interactions: NO/Rh(111)

Abstract

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