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Original Articles

Effective potentials for quasicrystals from ab-initio data

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Pages 753-758 | Received 11 May 2005, Accepted 26 Aug 2005, Published online: 19 Aug 2006

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Crossref
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Crossref
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Crossref
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Crossref
D E Smirnova, S V Starikov & V V Stegailov. (2012) Interatomic potential for uranium in a wide range of pressures and temperatures. Journal of Physics: Condensed Matter 24:1, pages 015702.
Crossref
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Crossref
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Crossref
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Crossref
Lee-Ping Wang & Troy Van Voorhis. (2010) Communication: Hybrid ensembles for improved force matching. The Journal of Chemical Physics 133:23.
Crossref
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Crossref
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Crossref
Michael R. Fellinger, Hyoungki Park & John W. Wilkins. (2010) Force-matched embedded-atom method potential for niobium. Physical Review B 81:14.
Crossref
Peter Brommer & Franz Gähler. (2007) Potfit: effective potentials from ab initio data . Modelling and Simulation in Materials Science and Engineering 15:3, pages 295-304.
Crossref
Erik Bitzek, Pekka Koskinen, Franz Gähler, Michael Moseler & Peter Gumbsch. (2006) Structural Relaxation Made Simple. Physical Review Letters 97:17.
Crossref
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Crossref
Franz Gähler & Katharina Benkert. 2006. High Performance Computing on Vector Systems. High Performance Computing on Vector Systems 173 186 .

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