Van der Waals Interactions for Isolated Systems Calculated Using Density Functional Theory within Plasmon-Pole Approximation
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概要
- 論文の詳細を見る
We have developed a new method of calculating the van der Waals interaction in isolated systems on the bases of the van der Waals density functional theory. This method is designed to be absolutely nonempirical, applicable to any three-dimensional isolated system and implementable into various first-principles electronic state calculation codes utilizing local density approximation (LDA). The validity of this method is tested by comparing the adiabatic potentials of an Ar dimer and a Kr dimer obtained by this method to those obtained in experiments and other theoretical studies. We find that the LDA error is largely mitigated in both equilibrium bond length and cohesive energy.
- 2010-07-15
著者
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Kusakabe Koichi
Graduate School Of Engineering Science Osaka University
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Ono Youky
Center of Frontier Science, Chiba University, 1-33 Yayoi, Inage, Chiba 263-8522, Japan
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Nakayama Takashi
Faculty of Science, Chiba University, 1-33 Yayoi, Inage, Chiba 263-8522, Japan
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Kusakabe Koichi
Graduate School of Engineering Science, Osaka University, 1-3 Machikaneyama-cho, Toyonaka, Osaka 560-8531, Japan
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