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Updated: Sep 13, 2025

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機械学習による安定で正確な軌道密度関数理論

Roman Remme1, Tobias Kaczun1, Tim Ebert1

  • 1Interdisciplinary Center for Scientific Computing (IWR), Heidelberg University, Heidelberg 69120, Germany.

Journal of the American Chemical Society
|August 1, 2025
PubMed
まとめ

機械学習は分子エネルギーと電子密度を 計算するための正確な密度関数を提供します このアプローチは有機分子の化学的精度を達成し,計算式化学を進める.

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A σ bond (single bond in a Lewis structure) is a covalent bond in which the electron density is...
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