Exchange-correlation approximations for reduced-density-matrix-functional theory at finite temperature: Capturing magnetic phase transitions in the homogeneous electron gas

Tim Baldsiefen, Attila Cangi, F. G. Eich, E. K.U. Gross

Research output: Contribution to journalArticlepeer-review

7 Scopus citations

Abstract

We derive an intrinsically temperature-dependent approximation to the correlation grand potential for many-electron systems in thermodynamical equilibrium in the context of finite-temperature reduced-density-matrix-functional theory (FT-RDMFT). We demonstrate its accuracy by calculating the magnetic phase diagram of the homogeneous electron gas. We compare it to known limits from highly accurate quantum Monte Carlo calculations as well as to phase diagrams obtained within existing exchange-correlation approximations from density functional theory and zero-temperature RDMFT.

Original languageAmerican English
Article number062508
JournalPhysical Review A
Volume96
Issue number6
DOIs
StatePublished - 18 Dec 2017
Externally publishedYes

Bibliographical note

Publisher Copyright:
© 2017 American Physical Society.

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