Density-Functional Molecular-Dynamics Method
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概要
- 論文の詳細を見る
A detailed description for a density-functional molecular-dynamics (DF-MD) method is presented. The method enables us to carry out first-principles MD simulations. Several aspects on the physical background and numerical implications are discussed by comparing the DF-MD method with standard local-density electronic-structure calculation methods and by demonstrating some small-scale simulations. Recent applications of the method to molecules, microclusters, surfaces and solids are briefly reviewed.
- 理論物理学刊行会の論文
- 1991-08-30
著者
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OGUCHI Tamio
National Research Institute for Metals
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Oguchi Tamio
Department Of Quantum Matter Graduate School Of Advanced Sciences Of Matter (adsm) Hiroshima Univers
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Oguchi T
Hiroshima Univ. Hiroshima
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Sasaki T
National Research Institute For Metals
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Oguchi Tamio
National Research Institute For Metalls
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SASAKI Taizo
National Research Institute for Metals
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OGUCHI Takehiko
Department of Physics, Tokyo Institute of Technology Oh-okayama
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OGUCHI Takehiko
Department of Physics, Tokyo Institute of Technology : Department of Sciences and Mathematics, The Technological University of Nagaoka
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