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Updated: Feb 20, 2026

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
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Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package

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密度関数埋め込み理論とDMRG-NEVPT2を組み合わせて,大規模なアクティブスペースを処理する:単原子合金における電子構造の複雑さに対処する

Phillips Hutchison1, Ziyang Wei1, Emily A Carter1,2

  • 1Department of Mechanical and Aerospace Engineering, Princeton University, 41 Olden Street, Princeton, New Jersey 08544, United States.

Journal of chemical theory and computation
|February 19, 2026
PubMed
まとめ

単原子合金 (SAA) は,触媒作用において有望な結果を示していますが,それらを正確にモデル化するには,高度な計算方法が必要です. この研究は,SAAの吸収エネルギーを正確に計算するために,埋め込まれた密度行列リノルマライゼーショングループ (DMRG) のアプローチを導入し,従来の方法の限界を克服します.

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