Self-Consistent Embedded Atomic Sphere Method for Calculating Electronic Structure of Non-Periodic Systems
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概要
- 論文の詳細を見る
We present a new method for calculating the electronic structures of non-periodic system. The atomic sphere is embedded into the finite difference grids. The wavefunction inside atomic spheres is expanded into the spherical wave. The radial basis is linearized on energy. The coefficients of linearized basis sets inside sphere are determined to satisfy the continuity of the logarithmic derivatives between inside and outside sphere. We applied this method to the transition metal and tested it.
- 理論物理学刊行会の論文
- 2000-04-28
著者
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Shiiki K
Keio Univ. Yokohama Jpn
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Shiiki Kazuo
Department Of Applied Physics And Physico-informatics Keio University
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Komine T
Keio Univ. Yokohama Jpn
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Komine Takashi
Department Of Instrumentation Engineering Keio University
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SHIIKI Kazuo
Department of Instrumentation Engineering, Keio University
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