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Ab initio Hellmann-Feynman molecular dynamics for liquid metals

✍ Scribed by G. Kresse; J. Hafner


Book ID
115988597
Publisher
Elsevier Science
Year
1993
Tongue
English
Weight
327 KB
Volume
156-158
Category
Article
ISSN
0022-3093

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Ab initio molecular-dynamics simulation
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Ab initio molecular-dynamics simulations have been used to investigate the structure and dynamics properties of the liquid As x Se 1Γ€x at four compositions x ΒΌ 0:2, 0.4, 0.5, and 0.6. We present results for the static structure factors, frequency spectra, and the electronic density of states. The re