Exchangecorrelation approximations for reduceddensitymatrixfunctional theory at finite temperature: Capturing magnetic phase transitions in the homogeneous electron gas
Here, we derive an intrinsically temperaturedependent approximation to the correlation grand potential for manyelectron systems in thermodynamical equilibrium in the context of finitetemperature reduceddensitymatrixfunctional theory (FTRDMFT). 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 exchangecorrelation approximations from density functional theory and zerotemperature RDMFT.
 Authors:

^{[1]};
^{[2]};
^{[3]};
^{[4]}
 Freie Univ. Berlin, Berlin (Germany); Max Planck Institute of Microstructure Physics, Halle (Germany)
 Sandia National Lab. (SNLNM), Albuquerque, NM (United States)
 Max Planck Institute for the Structure and Dynamics of Matter, Hamburg (Germany)
 Max Planck Institute of Microstructure Physics, Halle (Germany)
 Publication Date:
 Report Number(s):
 SAND201713495J
Journal ID: ISSN 24699926; PLRAAN; 659501; TRN: US1801577
 Grant/Contract Number:
 AC0494AL85000; 200202; NA0003525
 Type:
 Accepted Manuscript
 Journal Name:
 Physical Review A
 Additional Journal Information:
 Journal Volume: 96; Journal Issue: 6; Journal ID: ISSN 24699926
 Publisher:
 American Physical Society (APS)
 Research Org:
 Sandia National Lab. (SNLNM), 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.. Exchangecorrelation approximations for reduceddensitymatrixfunctional 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.. Exchangecorrelation approximations for reduceddensitymatrixfunctional 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.
"Exchangecorrelation approximations for reduceddensitymatrixfunctional theory at finite temperature: Capturing magnetic phase transitions in the homogeneous electron gas". United States.
doi:10.1103/PhysRevA.96.062508. https://www.osti.gov/servlets/purl/1421860.
@article{osti_1421860,
title = {Exchangecorrelation approximations for reduceddensitymatrixfunctional 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 temperaturedependent approximation to the correlation grand potential for manyelectron systems in thermodynamical equilibrium in the context of finitetemperature reduceddensitymatrixfunctional theory (FTRDMFT). 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 exchangecorrelation approximations from density functional theory and zerotemperature RDMFT.},
doi = {10.1103/PhysRevA.96.062508},
journal = {Physical Review A},
number = 6,
volume = 96,
place = {United States},
year = {2017},
month = {12}
}
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