局所密度近似とは - わかりやすく解説 Weblio辞書

局所密度近似

出典: フリー百科事典『ウィキペディア（Wikipedia）』 (2023/07/09 19:03 UTC 版)

局所密度近似（きょくしょみつどきんじ、英: Local Density Approximation、略称LDA）は、密度汎関数理論（DFT）における理論に現れる交換相関（XC）エネルギー汎関数に対する近似の一部類である。空間中の各点での電子密度（英語版）の値だけに依っている（密度の導関数やコーン–シャム軌道には依存しない）。多くのアプローチによってXCエネルギーに対する局所近似を得ることができる。しかしながら、圧倒的に成功を収めている局所近似は均一電子ガス（HEG）モデルから導かれたものである。この点に関しては、LDAはHEG近似に基づく汎関数と一般的に同義である。

脚注

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