Ab initio molecular dynamics for open-shell transition metals.
作者： G. Kresse , J. Hafner
DOI: 10.1103/PHYSREVB.48.13115
关键词:
摘要: … We show that quantum-mechanical molecular-dynamics … with the use of Vanderbilt-type ‘‘ultrasoft’’pseudopotentials and efficient … Results for liquid copper and vanadium are presented. …
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