Abstract
Dynamical mean field theory (DMFT) combined with the local density approximation (LDA) is widely used in solids to predict properties of correlated systems. In this study, a parameter-free version of the LDA+DMFT framework is implemented and tested on one of the simplest strongly correlated systems, the molecule. Specifically, we propose a method to calculate the exact intersection of LDA and DMFT that leads to highly accurate subtraction of the doubly counted correlation in both methods. When the exact-double-counting treatment and a good projector to the correlated subspace are used, LDA+DMFT yields a very accurate total energy and excitation spectrum of . We also discuss how this double-counting scheme can be extended to solid state calculations.
- Received 12 March 2014
- Revised 24 December 2014
DOI:https://doi.org/10.1103/PhysRevB.91.155144
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