Metallic Car-Parrinello Dynamics

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概要

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• We have implemental a new Car-Parrinello dynamics for metallic systems. In this scheme, including fractional occupations of Kohn-Sham orbitals, the dynamical variables representing electronic wave functions are extended to two kinds of freedom, the conventional fictitious variables and the variables related with the unitary transformation among the orbitals. The applications to liquid Si and Al yielded the satisfactory results, compared with the provious works. The trajectory of electronic freedoms was shown to always evolve just above the Born-Oppenheimer surfaces.

• 社団法人日本物理学会の論文
• 2002-02-15

著者

• Oda Tatsuki

  Department Of Computational Science Faculty Of Science Kanazawa University

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