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

Here, 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.
Authors:
 [1] ;  [2] ;  [3] ;  [4]
  1. Freie Univ. Berlin, Berlin (Germany); Max Planck Institute of Microstructure Physics, Halle (Germany)
  2. Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
  3. Max Planck Institute for the Structure and Dynamics of Matter, Hamburg (Germany)
  4. Max Planck Institute of Microstructure Physics, Halle (Germany)
Publication Date:
Report Number(s):
SAND-2017-13495J
Journal ID: ISSN 2469-9926; PLRAAN; 659501; TRN: US1801577
Grant/Contract Number:
AC04-94AL85000; 200202; NA0003525
Type:
Accepted Manuscript
Journal Name:
Physical Review A
Additional Journal Information:
Journal Volume: 96; Journal Issue: 6; Journal ID: ISSN 2469-9926
Publisher:
American Physical Society (APS)
Research Org:
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Sponsoring Org:
USDOE National Nuclear Security Administration (NNSA)
Country of Publication:
United States
Language:
English
Subject:
72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS
OSTI Identifier:
1421860
Alternate Identifier(s):
OSTI ID: 1413812

Baldsiefen, Tim, Cangi, Attila, Eich, F. G., and Gross, E. K. U.. Exchange-correlation approximations for reduced-density-matrix-functional theory at finite temperature: Capturing magnetic phase transitions in the homogeneous electron gas. United States: N. p., Web. doi:10.1103/PhysRevA.96.062508.
Baldsiefen, Tim, Cangi, Attila, Eich, F. G., & Gross, E. K. U.. Exchange-correlation approximations for reduced-density-matrix-functional theory at finite temperature: Capturing magnetic phase transitions in the homogeneous electron gas. United States. doi:10.1103/PhysRevA.96.062508.
Baldsiefen, Tim, Cangi, Attila, Eich, F. G., and 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". United States. doi:10.1103/PhysRevA.96.062508.
@article{osti_1421860,
title = {Exchange-correlation approximations for reduced-density-matrix-functional theory at finite temperature: Capturing magnetic phase transitions in the homogeneous electron gas},
author = {Baldsiefen, Tim and Cangi, Attila and Eich, F. G. and Gross, E. K. U.},
abstractNote = {Here, 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.},
doi = {10.1103/PhysRevA.96.062508},
journal = {Physical Review A},
number = 6,
volume = 96,
place = {United States},
year = {2017},
month = {12}
}

Works referenced in this record:

Self-Consistent Equations Including Exchange and Correlation Effects
journal, November 1965

Accurate and simple analytic representation of the electron-gas correlation energy
journal, June 1992