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

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.

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Item Permalink: http://hdl.handle.net/21.11116/0000-0001-9986-B Version Permalink: http://hdl.handle.net/21.11116/0000-0004-9093-2
Genre: Journal Article

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PhysRevA.96.062508.pdf (Publisher version), 3MB
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PhysRevA.96.062508.pdf
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2017
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© American Physical Society

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https://dx.doi.org/10.1103/PhysRevA.96.062508 (Publisher version)
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 Creators:
Baldsiefen, T.1, 2, Author
Cangi, A.3, Author
Eich, F. G.4, Author              
Gross, E. K. U.2, Author
Affiliations:
1Institut für Theoretische Physik, Freie Universität Berlin, ou_persistent22              
2Max Planck Institute of Microstructure Physics, ou_persistent22              
3Center for Computing Research, Sandia National Laboratories, Albuquerque, ou_persistent22              
4Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_2266715              

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 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.

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Language(s): eng - English
 Dates: 2017-11-102017-07-142017-12-182017-12-18
 Publication Status: Published in print
 Pages: -
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 Table of Contents: -
 Rev. Method: Peer
 Identifiers: DOI: 10.1103/PhysRevA.96.062508
 Degree: -

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Project name : A.C. was supported by Sandia’s Laboratory Directed Research and Development Project No. 200202. Sandia Na- tional Laboratories is a multimission laboratory managed and operated by National Technology and Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International, Inc., for the US Department of Energy’s National Nuclear Security Administration under Contract No. DE-NA- 0003525.
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Title: Physical Review A
  Other : Phys. Rev. A
  Other : Physical Review A: Atomic, Molecular, and Optical Physics
Source Genre: Journal
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Publ. Info: New York, NY : American Physical Society
Pages: - Volume / Issue: 96 (6) Sequence Number: 062508 Start / End Page: - Identifier: ISSN: 1050-2947
CoNE: /journals/resource/954925225012_2