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Updated: Mar 23, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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固体の密度関数理論における再現性

Kurt Lejaeghere1, Gustav Bihlmayer2, Torbjörn Björkman3

  • 1Center for Molecular Modeling, Ghent University, Technologiepark 903, BE-9052 Zwijnaarde, Belgium.

Science (New York, N.Y.)
|March 26, 2016
PubMed
まとめ

密度関数理論 (DFT) のコードは,実験的精度に匹敵する最近の方法を使用すると,結晶特性に優れた一致を示します. 古いDFTのアプローチは予測が不正確で,ベンチマークの必要性を強調しています.

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