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Reduced density-matrix functionals from many-particle theory
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Reduced density-matrix functionals from many-particle theory

  • Robert Schade  ORCID: orcid.org/0000-0002-6268-53971,
  • Ebad Kamil2,3 &
  • Peter Blöchl  ORCID: orcid.org/0000-0002-1416-52071,2 

The European Physical Journal Special Topics volume 226, pages 2677–2692 (2017)Cite this article

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Abstract

In materials with strong electron correlation the proper treatment of local atomic physics described by orbital occupations is crucial. Reduced density-matrix functional theory is a natural extension of density functional theory for systems that are dominated by orbital physics. We review the current state of reduced density-matrix functional theory (RDMFT). For atomic structure relaxations or ab-initio molecular dynamics the combination of density functional theory (DFT) and dynamical mean-field theory (DMFT) possesses a number of disadvantages, like the cumbersome evaluation of forces. We therefore describe a method, DFT+RDMFT, that combines many-particle effects based on reduced density-matrix functional theory with a density functional-like framework. A recent development is the construction of density-matrix functionals directly from many-particle theory such as methods from quantum chemistry or many-particle Green’s functions. We present the underlying exact theorems and describe current progress towards quantitative functionals.

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Authors and Affiliations

  1. Institute for Theoretical Physics, Clausthal University of Technology, Leibnizstr. 10, 38678, Clausthal-Zellerfeld, Germany

    Robert Schade & Peter Blöchl

  2. Institute for Theoretical Physics, Georg-August-Universität Göttingen, Friedrich-Hund-Platz 1, 37077, Göttingen, Germany

    Ebad Kamil & Peter Blöchl

  3. Institute for Theoretical Physics, Universität Bremen, Otto-Hahn-Allee (NW1), 28359, Bremen, Germany

    Ebad Kamil

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  1. Robert Schade
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Schade, R., Kamil, E. & Blöchl, P. Reduced density-matrix functionals from many-particle theory. Eur. Phys. J. Spec. Top. 226, 2677–2692 (2017). https://doi.org/10.1140/epjst/e2017-70046-0

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  • Received: 10 February 2017

  • Revised: 20 March 2017

  • Published: 10 July 2017

  • Issue Date: July 2017

  • DOI: https://doi.org/10.1140/epjst/e2017-70046-0

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