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Phase transitions / Computational chemistry / Temperature / Condensed matter physics / Density functional theory / Melting point / Electronic band structure / Crystal / Molecular dynamics / Chemistry / Physics / Science


THE JOURNAL OF CHEMICAL PHYSICS 126, 194502 共2007兲 Ab initio melting curve of molybdenum by the phase coexistence method C. Cazorla and M. J. Gillan London Centre for Nanotechnology, UCL, London WC1H OAH, United Kin
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Document Date: 2010-02-11 05:02:36


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United Kingdom / /

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American Institute of Physics Downloaded / American Institute of Physics / /

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energy levels / electronic free energy / metal / vibrational free energy / large systems / ab initio systems / energy function / free-energy corrections / energy convergence / free-energy difference / energy scale / initio systems / ab initio energy / energy bands / free energy / energy falls / reference energy functions / internal energy / free-energy errors / transition-metal crystals / model total-energy function / initio total energy function / exchange energy density / computing / initio total energy functions / energy zero / harmonic free energy / energy cutoffs / larger systems / liquid reference systems / energy / /

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SET 100 / /

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DOS / Mo / /

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DOS / Fermi / /

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American Institute of Physics Downloaded / American Institute of Physics / Department of Earth Sciences / Department of Physics and Astronomy / United Kingdom S. Taioli Department of Earth Sciences / United Kingdom D. Alfè London Centre for Nanotechnology / C. Cazorla and M. J. Gillan London Centre for Nanotechnology / U.S. Securities and Exchange Commission / /

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Missouri / /

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THE JOURNAL OF CHEMICAL PHYSICS / /

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