Accelerating atomic structure search with cluster regularization

We present a method for accelerating the global structure optimization of atomic compounds. The method is demonstrated to speed up the finding of the anatase TiO2(001)-(1 × 4) surface reconstruction within a density functional tight-binding theory framework using an evolutionary algorithm. As a key...

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Veröffentlicht in:	The Journal of chemical physics 2018-06, Vol.148 (24), p.241734-241734
Hauptverfasser:	Sørensen, K. H., Jørgensen, M. S., Bruix, A., Hammer, B.
Format:	Artikel
Sprache:	eng
Schlagworte:	Anatase Atomic structure Clusters Energy conservation Evolutionary algorithms Global optimization Machine learning Regularization Titanium dioxide
Online-Zugang:	Volltext
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