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  Genetic algorithm approach to global optimization of the full-dimensional potential energy surface for hydrogen atom at fcc-metal surfaces.

Kammler, M., Janke, S. M., Kandratsenka, A., & Wodtke, A. M. (2017). Genetic algorithm approach to global optimization of the full-dimensional potential energy surface for hydrogen atom at fcc-metal surfaces. Chemical Physics Letters, 683, 286-290. doi:10.1016/j.cplett.2017.03.086.

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Item Permalink: http://hdl.handle.net/11858/00-001M-0000-002D-B900-8 Version Permalink: http://hdl.handle.net/11858/00-001M-0000-002D-B903-2
Genre: Journal Article

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2470115.pdf (Publisher version), 391KB
 
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 Creators:
Kammler, M.1, Author              
Janke, S. M.1, Author              
Kandratsenka, A.1, Author              
Wodtke, A. M.1, Author              
Affiliations:
1Department of Dynamics at Surfaces, MPI for Biophysical Chemistry, Max Planck Society, ou_578600              

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Free keywords: Genetic algorithm; Potential energy surface; Global optimization; Effective Medium Theory
 Abstract: We have developed a genetic algorithm approach for the parametrization of a multi-dimensional potential energy surface based on the analytical expression for energy derived from Effective Medium Theory by fitting it to DFT data. This approach yields consistent results for the H-atom interaction energy with a number of fcc-metal surfaces (Al, Ag, Au, Cu, Ni, Pd, Pt and Rh) and provides reasonable energy values for virtually any system geometry including various facets. (C) 2017 Elsevier B. V. All rights reserved.

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Language(s): eng - English
 Dates: 2017-04-012017-09-01
 Publication Status: Published in print
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 Rev. Method: Peer
 Identifiers: DOI: 10.1016/j.cplett.2017.03.086
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Title: Chemical Physics Letters
Source Genre: Journal
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Pages: - Volume / Issue: 683 Sequence Number: - Start / End Page: 286 - 290 Identifier: -