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首页> 外文期刊>Journal of chemical theory and computation: JCTC >Stereographic Projection of Density Functions (DF) and the Hoiographic Electronic Density Theorem (HEDT)
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Stereographic Projection of Density Functions (DF) and the Hoiographic Electronic Density Theorem (HEDT)

机译:密度函数的立体投影(DF)和全息电子密度定理(HEDT)

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摘要

Mezey's holographic electronic density theorem is discussed from the point of view of stereographic projection techniques. Such a mathematical procedure is analyzed in depth from the point of view of first-order density functions; the procedure is then extended to any relevant quantum chemical function. This endeavor provides the background to construct a Holographic General Function Theorem (HGFT) for multivariate well-behaved functions. Stereographic projections, applied first as a way to obtain pictures of molecular quantum chemical functions, are shown to provide a flexible and original vantage point for visualizing, from any location and any chosen perspective, the form of any well-behaved function, irrespective of the number of variables involved. The pictographic possibilities of the HGFT are explored and exploited in several examples.
机译:从立体投影技术的角度讨论了Mezey的全息电子密度定理。从一阶密度函数的角度深入分析了这种数学过程。然后将该程序扩展到任何相关的量子化学功能。这项工作为构建多元通用行为函数的全息通用函数定理(HGFT)提供了背景。首先显示的立体投影是获得分子量子化学功能图片的一种方法,它显示了一个灵活而原始的有利位置,可以从任何位置和任何选定的角度可视化任何行为良好的功能的形式,而无需考虑涉及的变量数。 HGFT的象形可能性在几个示例中得到了探索和利用。

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