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A self-consistent DFT + DMFT scheme in the projector augmented wave method: applications to cerium, Ce2O3 and Pu2O3 with the Hubbard I solver and comparison to DFT + U.

JOURNAL OF PHYSICS-CONDENSED MATTER, no. 7 (2013): 075604-075604

Cited by: 54|Views3
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Abstract

An implementation of full self-consistency over the electronic density in the DFT + DMFT framework on the basis of a plane wave-projector augmented wave (PAW) DFT code is presented. It allows for an accurate calculation of the total energy in DFT + DMFT within a plane wave approach. In contrast to frameworks based on the maximally localiz...More

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