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

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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Bibliographic Details
Main Authors: Saswata Bhattacharya, Sergey V Levchenko, Luca M Ghiringhelli, Matthias Scheffler
Format: Article
Language:English
Published: IOP Publishing 2014-01-01
Series:New Journal of Physics
Subjects:
cascade genetic algorithm
atomistic thermodynamics
clusters
MgO
density functional theory
reactive environment
Online Access:https://doi.org/10.1088/1367-2630/16/12/123016

Internet

https://doi.org/10.1088/1367-2630/16/12/123016

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