Electronic properties of Fe 2-10 clusters and their ions are described by an all-electron ab
initio density functional theory computational analysis using the Handy's OPTX exchange …

The effective on-site Coulomb interaction (Hubbard U) is an important parameter for
studying strongly correlated systems. While U is determined empirically by fitting to bulk …

Dynamical mean-field theory (DMFT) has established itself as a reliable and well-controlled
approximation to study correlation effects in bulk solids and also two-dimensional systems …

The spin-polarized generalized gradient approximation to the density-functional theory has
been used to determine the lowest energy structure, electronic structure, and magnetic …

The electronic and geometrical structures of a Fe 12 X family of binary clusters Fe 12 Al, Fe
12 Sc, Fe 12 Ti, Fe 12 V, Fe 12 Cr, Fe 12 Mn, Fe 12 Co, Fe 12 Ni, Fe 12 Cu, Fe 12 Zn, Fe 12 …

We propose a combined density-functional-theory–dynamical-mean-field-theory (DFT+
DMFT) approach for reliable inclusion of electron–electron correlation effects in …

In spite of decades of research, a fundamental understanding of the unusual magnetic
behavior of small Mn clusters remains a challenge. Experiments show that Mn2 is …

The structural and magnetic properties of small gas-phase Fe m Co n clusters with m+ n
ranging between 2 and 7 atoms are investigated using spin-polarized density functional …

Gadolinium, a rare earth metal, is ferromagnetic, while Mn, a transition metal atom, is
antiferromagnetic in the bulk phase. Clusters of these elements, however, share some …

Geometries and energy separations of various low-lying electronic states of an iron trimer
(Fe 3) are investigated by coupled-cluster singles and doubles (CCSD) and coupled-cluster …