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Localization and Delocalization in Solids from Electron Distribution Functions
Journal of Chemical Theory and Computation ( IF 5.7 ) Pub Date : 2022-06-09 , DOI: 10.1021/acs.jctc.2c00234 A Gallo-Bueno 1 , M Kohout 2 , E Francisco 3 , Á Martín Pendás 3
Journal of Chemical Theory and Computation ( IF 5.7 ) Pub Date : 2022-06-09 , DOI: 10.1021/acs.jctc.2c00234 A Gallo-Bueno 1 , M Kohout 2 , E Francisco 3 , Á Martín Pendás 3
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The extent of electron localization and delocalization in molecular and condensed phases has been the subject of intense scrutiny over the years. In Chemistry, where real, instead of momentum space viewpoints are many times closer to intuition, a plethora of localization descriptors exist, including a family of indices invariant under orbital transformations that rely only on an underlying partition of the physical space into meaningful regions. These localization and delocalization indices measure the fluctuation of the electron population contained in such domains, and have been rigorously related to the insulating or conductive character of extended systems. Knowledge of the full electron population probability distribution function is also available in molecules, where it has provided many meaningful results as well as uncovered exotic interaction regimes in excited states. Electron distribution functions (EDFs), which can be seen as real space analogs of Pauling resonance structures, are now reported in periodic systems. In agreement with what is known in finite systems, ionic compounds display narrow EDFs that get wider as covalency sets in. Contrarily to conventional wisdom, most electrons delocalize over their nearest neighbors, even in quasi electron-gas metals like sodium, and it is only in the decay rate of the probability distribution where conductors and insulators can be distinguished.
中文翻译：
电子分布函数在固体中的局部化和离域化
多年来，分子和凝聚相中电子定位和离域的程度一直是严格审查的主题。在化学中，真实的，而不是动量空间的观点更接近直觉，存在大量的定位描述符，包括一系列在轨道变换下不变的索引，这些索引仅依赖于将物理空间划分为有意义的区域。这些定位和离域指数测量了这些域中包含的电子种群的波动，并且与扩展系统的绝缘或导电特性密切相关。分子中也有全电子布居概率分布函数的知识，它提供了许多有意义的结果，并揭示了激发态的奇异相互作用机制。电子分布函数 (EDF)，可以看作是鲍林共振结构的真实空间类似物，现在在周期系统中得到了报道。与有限系统中已知的一致，离子化合物显示出窄的 EDF，随着共价键的建立而变宽。与传统观点相反，大多数电子离域在其最近的邻居上，即使在准电子气金属中，如钠，它只是在可以区分导体和绝缘体的概率分布的衰减率中。
更新日期：2022-06-09
中文翻译：
电子分布函数在固体中的局部化和离域化
多年来，分子和凝聚相中电子定位和离域的程度一直是严格审查的主题。在化学中，真实的，而不是动量空间的观点更接近直觉，存在大量的定位描述符，包括一系列在轨道变换下不变的索引，这些索引仅依赖于将物理空间划分为有意义的区域。这些定位和离域指数测量了这些域中包含的电子种群的波动，并且与扩展系统的绝缘或导电特性密切相关。分子中也有全电子布居概率分布函数的知识，它提供了许多有意义的结果，并揭示了激发态的奇异相互作用机制。电子分布函数 (EDF)，可以看作是鲍林共振结构的真实空间类似物，现在在周期系统中得到了报道。与有限系统中已知的一致，离子化合物显示出窄的 EDF，随着共价键的建立而变宽。与传统观点相反，大多数电子离域在其最近的邻居上，即使在准电子气金属中，如钠，它只是在可以区分导体和绝缘体的概率分布的衰减率中。
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