Efficient ab initio schemes for finding thermodynamically stable and metastable atomic structures: benchmark of cascade genetic algorithms

A first principles-based methodology for efficiently and accurately finding thermodynamically stable and metastable atomic structures is introduced and benchmarked. The approach is demonstrated for gas-phase metal-oxide clusters in thermodynamic equilibrium with a reactive (oxygen) atmosphere at fin...

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Principais autores:	Saswata Bhattacharya, Sergey V Levchenko, Luca M Ghiringhelli, Matthias Scheffler
פורמט:	Artigo
שפה:	Inglês
יצא לאור:	IOP Publishing 2014-01-01
סדרה:	New Journal of Physics
נושאים:	cascade genetic algorithm atomistic thermodynamics clusters MgO density functional theory reactive environment
גישה מקוונת:	https://doi.org/10.1088/1367-2630/16/12/123016
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