Singling Out Dynamic and Nondynamic Correlation

M. Via-Nadal, M. Rodríguez-Mayorga, E. Ramos-Cordoba, E. Matito

Research output: Contribution to JournalArticleAcademicpeer-review


Copyright © 2019 American Chemical Society.The correlation part of the pair density is separated into two components, one of them being predominant at short electronic ranges and the other at long ranges. The analysis of the intracular part of these components permits to classify molecular systems according to the prevailing correlation: dynamic or nondynamic. The study of the long-range asymptotics reveals the key component of the pair density that is responsible for the description of London dispersion forces and a universal decay with the interelectronic distance. The natural range-separation, the identification of the dispersion forces, and the kind of predominant correlation type that arise from this analysis are expected to be important assets in the development of new electronic structure methods in wave function, density, and reduced density-matrix functional theories.
Original languageEnglish
Pages (from-to)4032-4037
JournalJournal of Physical Chemistry Letters
Issue number14
Publication statusPublished - 17 Jun 2019
Externally publishedYes


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