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<p>This article presents a generalization of the Localization Delocalization Matrices (LDMs) to <i>k</i>-tuple populations over space-filling non-overlapping volumes. It is shown that LDMs are the expectation value of the LDM operator. The expression of this latter is proposed for electron populations and extended to to higher <i>k</i>-tuple electron populations. Electron Distribution Functions enable efficient calculations of LDMs beyond the single determinant approximation and of the non-overlapping constraint. Examples on small molecules are reported to illustrate the possibilities of the method.</p>

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Generalization of localization delocalization matrices to k-tuple electron number and non QTAIM partitions of the charge density

  • 期刊论文

  • 发表日期：

    2026年1月14日

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  • Bernard Silvi,
  • Mohammad Esmaïl Alikhani

摘要

This article presents a generalization of the Localization Delocalization Matrices (LDMs) to k-tuple populations over space-filling non-overlapping volumes. It is shown that LDMs are the expectation value of the LDM operator. The expression of this latter is proposed for electron populations and extended to to higher k-tuple electron populations. Electron Distribution Functions enable efficient calculations of LDMs beyond the single determinant approximation and of the non-overlapping constraint. Examples on small molecules are reported to illustrate the possibilities of the method.