English
 
User Manual Privacy Policy Disclaimer Contact us
  Advanced SearchBrowse

Item

ITEM ACTIONSEXPORT

Released

Journal Article

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

MPS-Authors
/persons/resource/persons193068

Eich,  F. G.
Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;

Locator
Fulltext (public)

PhysRevA.96.062508.pdf
(Publisher version), 3MB

Supplementary Material (public)
There is no public supplementary material available
Citation

Baldsiefen, T., Cangi, A., Eich, F. G., & Gross, E. K. U. (2017). Exchange-correlation approximations for reduced-density-matrix-functional theory at finite temperature: Capturing magnetic phase transitions in the homogeneous electron gas. Physical Review A, 96(6): 062508. doi:10.1103/PhysRevA.96.062508.


Cite as: http://hdl.handle.net/21.11116/0000-0001-9986-B
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.