Machine learning with bond information for local structure optimizations in surface science

Local optimization of adsorption systems inherently involves different scales: within the substrate, within the molecule, and between the molecule and the substrate. In this work, we show how the explicit modeling of different characteristics of the bonds in these systems improves the performance of...

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Veröffentlicht in:	The Journal of chemical physics 2020-12, Vol.153 (23), p.234116-234116
Hauptverfasser:	Garijo del Río, Estefanía, Kaappa, Sami, Garrido Torres, José A., Bligaard, Thomas, Jacobsen, Karsten Wedel
Format:	Artikel
Sprache:	eng
Schlagworte:	Adsorption atomic structure density functional theory Gaussian process Gaussian processes INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY Local optimization Machine learning Optimization optimization algorithms Performance enhancement potential energy surfaces Substrates surface science
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