741 research outputs found
Realistic theory of electronic correlations in nanoscopic systems
Nanostructures with open shell transition metal or molecular constituents
host often strong electronic correlations and are highly sensitive to atomistic
material details. This tutorial review discusses method developments and
applications of theoretical approaches for the realistic description of the
electronic and magnetic properties of nanostructures with correlated electrons.
First, the implementation of a flexible interface between density functional
theory and a variant of dynamical mean field theory (DMFT) highly suitable for
the simulation of complex correlated structures is explained and illustrated.
On the DMFT side, this interface is largely based on recent developments of
quantum Monte Carlo and exact diagonalization techniques allowing for efficient
descriptions of general four fermion Coulomb interactions, reduced symmetries
and spin-orbit coupling, which are explained here. With the examples of the Cr
(001) surfaces, magnetic adatoms, and molecular systems it is shown how the
interplay of Hubbard U and Hund's J determines charge and spin fluctuations and
how these interactions drive different sorts of correlation effects in
nanosystems. Non-local interactions and correlations present a particular
challenge for the theory of low dimensional systems. We present our method
developments addressing these two challenges, i.e., advancements of the
dynamical vertex approximation and a combination of the constrained random
phase approximation with continuum medium theories. We demonstrate how
non-local interaction and correlation phenomena are controlled not only by
dimensionality but also by coupling to the environment which is typically
important for determining the physics of nanosystems.Comment: tutorial review submitted to EPJ-ST (scientific report of research
unit FOR 1346); 14 figures, 26 page
Ringtail Disorder observed in Cotton Rats (Sigmodon hispidus)
This is the first description of ringtail syndrome in cotton rats (Sigmodon hispidus). The disorder was sporadically observed in a laboratory reared breeding colony. Incidence of tail lesions decreased after standardization of environmental humidityin the laboratory animal facility
Bandwidth renormalization due to the intersite Coulomb interaction
The theory of correlated electrons is currently moving beyond the
paradigmatic Hubbard , towards the investigation of intersite Coulomb
interactions. Recent investigations have revealed that these interactions are
relevant for the quantitative description of realistic materials. Physically,
intersite interactions are responsible for two rather different effects:
screening and bandwidth renormalization. We use a variational principle to
disentangle the roles of these two processes and study how appropriate the
recently proposed Fock treatment of intersite interactions is in correlated
systems. The magnitude of this effect in graphene is calculated based on cRPA
values of the intersite interaction. We also observe that the most interesting
charge fluctuation phenomena actually occur at elevated temperatures,
substantially higher than studied in previous investigations.Comment: New appendix on benzen
Many-body effects on Cr(001) surfaces: An LDA+DMFT study
The electronic structure of the Cr(001) surface with its sharp resonance at
the Fermi level is a subject of controversial debate of many experimental and
theoretical works. To date, it is unclear whether the origin of this resonance
is an orbital Kondo or an electron-phonon coupling effect. We have combined ab
initio density functional calculations with dynamical mean-field simulations to
calculate the orbitally resolved spectral function of the Cr(001) surface. The
calculated orbital character and shape of the spectrum is in agreement with
data from (inverse) photoemission experiments. We find that dynamic electron
correlations crucially influence the surface electronic structure and lead to a
low energy resonance in the and orbitals. Our results
help to reconvene controversial experimental results from (I)PES and STM
measurements.Comment: 8 pages, 5 figure
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