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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

Journal Article · · Physical Review A
 [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)
+ Show Author Affiliations

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.

Research Organization:
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Sponsoring Organization:
USDOE National Nuclear Security Administration (NNSA)
Grant/Contract Number:
AC04-94AL85000; 200202; NA0003525
OSTI ID:
1421860
Alternate ID(s):
OSTI ID: 1413812
Report Number(s):
SAND-2017-13495J; PLRAAN; 659501; TRN: US1801577
Journal Information:
Physical Review A, Vol. 96, Issue 6; ISSN 2469-9926
Publisher:
American Physical Society (APS)Copyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 7 works
Citation information provided by
Web of Science

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