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The mathematics of functional differentiation under conservation constraint

机译:保护下的功能分化数学   约束

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摘要

The mathematics of K-conserving functional differentiation, with K being theintegral of some invertible function of the functional variable, is clarified.The most general form for constrained functional derivatives is derived fromthe requirement that two functionals that are equal over a restricted domainhave equal derivatives over that domain. It is shown that the K-conservingderivative formula is the one that yields no effect of K-conservation on thedifferentiation of K-independent functionals, which gives the basis for itsgeneralization for multiple constraints. Connections with the derivative withrespect to the shape of the functional variable and with the shape-conservingderivative, together with their use in the density-functional theory ofmany-electron systems, are discussed. Yielding an intuitive interpretation ofK-conserving functional derivatives, it is also shown that K-conservingderivatives emerge as directional derivatives along K-conserving paths, whichis achieved via a generalization of the Gateaux derivative for that kind ofpaths. These results constitute the background for the practical application ofK-conserving differentiation.
机译:阐明了K守恒的函数微分的数学,其中K是函数变量的一些可逆函数的积分。受约束的函数导数的最一般形式是由以下条件得出的:在受限域中相等的两个函数必须具有相同的导数该域。结果表明,K守恒导数公式对K无关泛函的微分不产生K守恒的影响,为泛化多个约束条件提供了依据。讨论了与关于函数变量的形状的导数和与形状守恒的导数的联系,以及它们在许多电子系统的密度泛函理论中的应用。通过直观地解释守恒K的功能导数,还表明守恒K的衍生物沿守恒K的路径以方向性导数形式出现,这是通过将Gateaux导数对该路径的泛化来实现的。这些结果构成了保钾分化的实际应用的背景。

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    Gal, Tamas;

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  • 年度 2006
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