Acceleration of the First-Principles Calculations with Population Analysis
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概要
- 論文の詳細を見る
We present an enhanced extrapolation scheme which provides significantly improved initial guesses for the wave functions in the first-principles calculations. Since the method is based on the population analysis, Mulliken charges are also obtained with minor additional computational efforts.
- 社団法人日本物理学会の論文
- 2002-01-15
著者
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TERAKURA Kiyoyuki
Research Center for Integrated Science (RCIS), Japan Advanced Institute of Science and Technology (J
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Tsuchida Eiji
Research Institute For Computational Sciences National Institute Of Advanced Industrial Science And
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Tsuchida Eiji
Research Institute For Computational Sciences Aist
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Terakura Kiyoyuki
Research Center For Integrated Science (rcis) Japan Advanced Institute Of Science And Technology (ja
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Terakura Kiyoyuki
Research Institute For Computational Sciences Aist
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