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