Ab-initio Molecular Dynamics Simulation of Water Clusters
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概要
- 論文の詳細を見る
Ab-initio molecular dynamics calculation for water monomer, dimer, trimer, and hexamer are performed at 0 K and 4-200 K with all-electron mixed-basis local density approximation. Calculation conditions with small unit cell, 18.3 a.u., and high cutoff energy, 17 Ry, gave more closed structure to those obtained in experiments and in other ab-initio calculations than the conditions with large cell, 28.4 a.u. and low cutoff energy, 7.2 Ry. Much lower cutoff energy, 5.6 Ry, could not represent hydrogen bonds correctly in a hexamer.all electronmixed-basisLDAab-initiomolecular dynamicsclusterwater
- 東北大学の論文
- 1996-03-22
著者
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KAWAZOE Yoshiyuki
Institute for Materials Research, Tohoku University
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Ohno Kaoru
Institute for Materials Research
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AIHARA Tomoyasu
Institute for Materials Research, Tohoku University
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Kawazoe Yoshiyuki
Institute For Material Research Tohoku University
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Ikeshoji Tamio
National Institute Of Advanced Industrial Science And Technology (rics Aist)
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Ikeshoji Tamio
National Institute For Advanced Interdisciplinary Research
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Aihara Tomoyasu
Institute For Materials Research Tohoku University
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Ikeshoji Tamio
National Institute For Advanced Interdesciprinaly Research Institute
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