コメントへの返信 "密度関数理論は正確な関数理論への道から逸れている"
Michael G Medvedev1,2, Ivan S Bushmarinov3, Jianwei Sun4
1X-ray Structural Laboratory, A. N. Nesmeyanov Institute of Organoelement Compounds RAS, 119991 Moscow, Russian Federation. medvedev.m.g@gmail.com perdew@temple.edu.
Science (New York, N.Y.)
|May 6, 2017
まとめ
密度フィッティングの柔軟な機能形式は,インターポレーションを高めますが,分子結合の予測力を低下させます. この発見は,原子密度の関連性に関する懸念にもかかわらず成立します.
科学分野:
- コンピュータ化学
- 材料科学
背景:
- 密度関数理論 (DFT) は,材料の性質を予測するために不可欠です.
- 正確で予測可能な密度関数を開発することは,継続的な課題です.
- 機能的な形状の選択は,DFTの精度に影響します.
研究 の 目的:
- 柔軟な機能形態が密度調整に与える影響を評価する.
- 密度関数の一般化性と予測力を評価する.
- 装着プロセスにおける原子密度の関連性に関する批判に対処する.
主な方法:
- 柔軟な機能的な形状の制限のないフィッティングを使用して,密度フィッティングを行う.
- 結果の密度関数のインタポラティブ対予測能力を分析する.
- 結果を確立された方法と比較し,特定の批判に対処する.
主要な成果:
- 柔軟な機能的な形に制限のないフィッティングは,インターポレーション能力を高める.
- このアプローチは,密度関数の広範な予測力を著しく低下させる.
- この研究は,柔軟な装着が過剰な装着につながる可能性があることを確認しています.
結論:
- 柔軟なフィッティングはインターポレーションを強化しますが,密度関数における広範な予測精度を損ねます.
- インターポレーションと予測のトレードオフに関する主な結論は有効です.
- 調整の柔軟性と予測的汎用性のバランスを取るためにさらなる研究が必要である.
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