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The European Physical Journal Special Topics

, Volume 226, Issue 11, pp 2677–2692 | Cite as

Reduced density-matrix functionals from many-particle theory

  • Robert Schade
  • Ebad Kamil
  • Peter Blöchl
Open Access
Review
Part of the following topical collections:
  1. Dynamical Mean-Field Approach with Predictive Power for Strongly Correlated Materials

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. 1.Institute for Theoretical Physics, Clausthal University of TechnologyClausthal-ZellerfeldGermany
  2. 2.Institute for Theoretical Physics, Georg-August-Universität GöttingenGöttingenGermany
  3. 3.Institute for Theoretical Physics, Universität BremenBremenGermany

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