دورية أكاديمية
Accelerating structure search using atomistic graph-based classifiers.
| العنوان: | Accelerating structure search using atomistic graph-based classifiers. |
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| المؤلفون: | Slavensky, Andreas Møller, Hammer, Bjørk |
| المصدر: | Journal of Chemical Physics; 7/7/2024, Vol. 161 Issue 1, p1-10, 10p |
| مصطلحات موضوعية: | POTENTIAL energy surfaces, GLOBAL optimization, SPECTRAL theory, POTENTIAL energy, PYROXENE, CENTROIDAL Voronoi tessellations |
| مستخلص: | We introduce an atomistic classifier based on a combination of spectral graph theory and a Voronoi tessellation method. This classifier allows for the discrimination between structures from different minima of a potential energy surface, making it a useful tool for sorting through large datasets of atomic systems. We incorporate the classifier as a filtering method in the Global Optimization with First-principles Energy Expressions (GOFEE) algorithm. Here, it is used to filter out structures from exploited regions of the potential energy landscape, whereby the risk of stagnation during the searches is lowered. We demonstrate the usefulness of the classifier by solving the global optimization problem of two-dimensional pyroxene, three-dimensional olivine, Au |
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| قاعدة البيانات: | Complementary Index |
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