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翻訳と辞書　辞書検索 [ 開発暫定版 ] スポンサード リンク Strictly-Correlated-Electrons density functional theory ： ウィキペディア英語版 Strictly-Correlated-Electrons density functional theory The Strictly-Correlated-Electrons (SCE) density functional theory (SCE DFT) approach, originally proposed by Michael Seidl (), is a formulation of density functional theory, alternative to the widely used Kohn-Sham DFT, especially aimed at the study of strongly-correlated systems. The essential difference between the two approaches is the choice of the auxiliary system (having the same density $n(\backslash mathbf\; r)$ as the real, physical one). In Kohn-Sham DFT this system is composed by non-interacting electrons, for which the kinetic energy can be calculated exactly and the interaction term has to be approximated. In SCE DFT, instead, the starting point is totally the opposite one: the auxiliary system has infinite electronic correlation and zero kinetic energy. ==The Strictly-Correlated-Electron reference system== To understand how the SCE system is constructed, it is useful to first think in terms of a simple example. Consider a collection of $N$ identical classical charges (with repulsive Coulomb interaction) confined in some container with a given shape. If let alone, the charges will distribute themselves within the container until they reach the spatial configuration that minimizes their interaction energy (in equilibrium, their kinetic energy is zero). Of course, the equilibrium position of the charges will depend on the shape of the container. Suppose now that in this classical system one of the $N$ charges, which we can label as number “1”, is pinned at some arbitrary position $\backslash mathbf\; r\_1=\backslash mathbf\; r$ inside the container. Clearly, the equilibrium position of the other $N-1$ charges will now not only depend on the shape of the container, but also on the position $\backslash mathbf\; r$ of the pinned charge. Thus, for a given confining geometry, one can write the position of the $i$-th particle $(i=2,..,N)$, $\backslash mathbf\; r\_i$, as a function of $\backslash mathbf\; r$: $\backslash mathbf\; r\_i=\backslash mathbf\; f\_i(\backslash mathbf\; r)$. In the SCE system, as in the classical example described above, the position $\backslash mathbf\; r\_1=\backslash mathbf\; r$ of a reference electron determines the position of the remaining ones. The analogue role of the confining container is now played by the condition that the density at each point must be the same as that of the real system, $n(\backslash mathbf\; r)$: the electrons will always try to be as far apart from each other as possible, in order to minimize their repulsion, but always restricted by this condition. The positions $\backslash mathbf\; r\_i=\backslash mathbf\; f\_i(\backslash mathbf\; r\_1)$ are called co-motion functions and play a fundamental role in the SCE formalism, analogue to the one of the Kohn-Sham single-particle orbitals in Kohn-Sham DFT (). 抄文引用元・出典: フリー百科事典『 ウィキペディア（Wikipedia）』 ■ウィキペディアで「Strictly-Correlated-Electrons density functional theory」の詳細全文を読む スポンサード リンク 翻訳と辞書 : 翻訳のためのインターネットリソース Copyright(C) kotoba.ne.jp 1997-2016. All Rights Reserved.