For reliable and efficient inclusion of electron-electron correlation effects in nanosystems we propose a combined density-functional-theory/nonhomogeneous dynamical-mean-field-theory (DFT + DMFT) approach which employs an approximate Iterative Perturbative Theory (IPT) impurity solver. The validity of the method is demonstrated by successful examination of the size-dependent magnetic properties of iron nanoparticles containing 11-100 atoms. We show that the DFT+ DMFT solution is in very good agreement with experimental data, in particular it does not lead to the overestimation of magnetization that is found with the DFT and DFT+U techniques. More importantly, we demonstrate that DFT+DMFT approach can be used for accurate and realistic description of nanosystems containing about hundred atoms.
@article{arxiv.1311.3147,
title = {A DFT+Nonhomogeneous DMFT approach for Finite Systems},
author = {Alamgir Kabir and Volodymyr Turkowski and Talat S. Rahman},
journal= {arXiv preprint arXiv:1311.3147},
year = {2013}
}