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

Bhattacharya, S., Levchenko, S. V., Ghiringhelli, L. M., & Scheffler, M. (2014). Efficient ab initio schemes for finding thermodynamically stable and metastable atomic structures: benchmark of cascade genetic algorithms. New Journal of Physics, 16(12): 123016. doi:10.1088/1367-2630/16/12/123016.

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1367-2630_16_12_123016.pdf (Publisher version), 4MB
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 Creators:
Bhattacharya, Saswata1, Author           
Levchenko, Sergey V.1, Author           
Ghiringhelli, Luca M.1, Author           
Scheffler, Matthias1, Author           
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1Theory, Fritz Haber Institute, Max Planck Society, ou_634547              

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 Abstract: 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 finite pressure and temperature. It consists of two steps. First, the potential-energy surface is scanned by means of a global-optimization technique, i.e., a massive-parallel first-principles cascade genetic algorithm for which the choice of all parameters is validated against higher-level methods. In particular, we validate (a) the criteria for selection and combination of structures used for the assemblage of new candidate structures, and (b) the choice of the exchange-correlation functional. The selection criteria are validated against a fully unbiased method: replica-exchange molecular dynamics. Our choice of exchange-correlation functional, the van der Waals-corrected PBE0 hybrid functional, is justified by comparisons up to the highest level currently achievable within density-functional theory, i.e., the renormalized second-order perturbation theory. In the second step, the low-energy structures are analyzed by means of ab initio atomistic thermodynamics in order to determine compositions and structures that minimize the Gibbs free energy at given temperature and pressure of the reactive atmosphere.

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Language(s): eng - English
 Dates: 2014-10-232014-09-302014-10-282014-12-08
 Publication Status: Published online
 Pages: 34
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1088/1367-2630/16/12/123016
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Title: New Journal of Physics
Source Genre: Journal
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Publ. Info: Bristol : IOP Publishing
Pages: - Volume / Issue: 16 (12) Sequence Number: 123016 Start / End Page: - Identifier: ISSN: 1367-2630
CoNE: https://pure.mpg.de/cone/journals/resource/954926913666