A DFT plus DMFT approach for nanosystems
Abbreviated Journal Title
J. Phys.-Condes. Matter
MEAN-FIELD THEORY; STRONGLY CORRELATED SYSTEMS; ELECTRONIC-STRUCTURE; INFINITE DIMENSIONS; CLUSTERS; IRON; MAGNETISM; SPECTRA; Physics, Condensed Matter
We propose a combined density-functional-theory-dynamical-mean-field-theory (DFT + DMFT) approach for reliable inclusion of electron-electron correlation effects in nanosystems. Compared with the widely used DFT + U approach, this method has several advantages, the most important of which is that it takes into account dynamical correlation effects. The formalism is illustrated through different calculations of the magnetic properties of a set of small iron clusters (number of atoms 2 <= N <= 5). It is shown that the inclusion of dynamical effects leads to a reduction in the cluster magnetization (as compared to results from DFT + U) and that, even for such small clusters, the magnetization values agree well with experimental estimations. These results justify confidence in the ability of the method to accurately describe the magnetic properties of clusters of interest to nanoscience.
Journal of Physics-Condensed Matter
"A DFT plus DMFT approach for nanosystems" (2010). Faculty Bibliography 2010s. 871.