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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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Published on: April 8, 2020

ナノスケールMgH2クラスター熱力学のモンテカルロ量子シミュレーション

Zhigang Wu1, Mark D Allendorf, Jeffrey C Grossman

  • 1Berkeley Nanotechnology and Nanoscience Institute, University of California, Berkeley, California 94720, USA.

Journal of the American Chemical Society
|September 11, 2009
PubMed
まとめ

量子モンテカルロ (QMC) 計算は,マグネシウムヒドリド (MgH2) の水素貯蔵シミュレーションのベンチマークを提供します. 密度関数理論 (DFT) の方法では,特にクラスターサイズが増加すると,重大なエラーが表示されます.

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