Comparative metathermodynamic description of thermal and correlation electron effects

Oleg V. Gritsenko

Research output: Contribution to JournalArticleAcademicpeer-review

Abstract

Unified metathermodynamic description of thermal and correlation electron effects is proposed. It is based on the temperature-dependent populations of the common for all temperatures basis states of the (formally accurate) configuration interaction (CI) expansion of the components of the canonical ensemble. These populations are incorporated into the effective ensemble of the metathermodynamic approach through the partial effective tem- peratures. The extended temperature Te is introduced as the statistical average of those temperatures. The absolute zero of the Te scale represents a "no-correlation"Hartree-Fock state, while elevated Te describes the increase of the "correlation motion"and the conventional thermal motion. The diagonal double configuration interaction (DDCI) approximation is considered, in which the proposed metathermodynamic description of thermal and correlation electron effects is based on the temperature-dependent orbital populations.

Original languageEnglish
Article number032806
JournalPhysical Review A
Volume102
Issue number3
DOIs
Publication statusPublished - 8 Sep 2020

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