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Updated: Sep 10, 2025

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

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スパース・ストキャスティック・ハイブリッド・タイム依存密度関数理論の混合平面波および局所軌道基礎

Kyle Chen1, Barry Y Li1, Tucker Allen1

  • 1Department of Chemistry and Biochemistry, University of California Los Angeles, Los Angeles, California 90095, United States.

Journal of chemical theory and computation
|August 20, 2025
PubMed
まとめ

この研究は,時間依存密度関数理論を使用して光学吸収スペクトルを計算するための混合ベースセット方法を導入します. このアプローチは,平面波と原子ベースセットを組み合わせて,スペクトル収束を加速することで,計算効率を高めます.

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