4,333 research outputs found
Ab initio calculations with the dynamical vertex approximation
We propose an approach for the ab initio calculation of materials with strong
electronic correlations which is based on all local (fully irreducible) vertex
corrections beyond the bare Coulomb interaction. It includes the so-called GW
and dynamical mean field theory and important non-local correlations beyond,
with a computational effort estimated to be still manageable.Comment: 8 pages, 6 figure
The Cerium volume collapse: Results from the LDA+DMFT approach
The merger of density-functional theory in the local density approximation
(LDA) and many-body dynamical mean field theory (DMFT) allows for an ab initio
calculation of Ce including the inherent 4f electronic correlations. We solve
the DMFT equations by the quantum Monte Carlo (QMC) technique and calculate the
Ce energy, spectrum, and double occupancy as a function of volume. At low
temperatures, the correlation energy exhibits an anomalous region of negative
curvature which drives the system towards a thermodynamic instability, i.e.,
the -to- volume collapse, consistent with experiment. The
connection of the energetic with the spectral evolution shows that the physical
origin of the energy anomaly and, thus, the volume collapse is the appearance
of a quasiparticle resonance in the 4f-spectrum which is accompanied by a rapid
growth in the double occupancy.Comment: 4 pages, 3 figure
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Complete Experimental Structure Determination of the p(3x2)pg Phase of Glycine on Cu{110}
We present a quantitative low energy electron diffraction (LEED) surface-crystallograpic
study of the complete adsorption geometry of glycine adsorbed on Cu{110} in the ordered
p(3×2) phase. The glycine molecules form bonds to the surface through the N atoms of the
amino group and the two O atoms of the de-protonated carboxylate group, each with separate
Cu atoms such that every Cu atom in the first layer is involved in a bond. Laterally, N atoms are
nearest to the atop site (displacement 0.41 Å). The O atoms are asymmetrically displaced from
the atop site by 0.54 Å and 1.18 Å with two very different O-Cu bond lengths of 1.93 Å and
2.18 Å. The atom positions of the upper-most Cu layers show small relaxations within 0.07 Å
of the bulk-truncated surface geometry. The unit cell of the adsorbate layer consists of two
glycine molecules, which are related by a glide-line symmetry operation. This study clearly
shows that a significant coverage of adsorbate structures without this glide-line symmetry must
be rejected, both on the grounds of the energy dependence of the spot intensities (LEED-IV
curves) and of systematic absences in the LEED pattern
Composition and distribution of the peracarid crustacean fauna along a latitudinal transect off Victoria Land (Ross Sea, Antarctica) with special emphasis on the Cumacea
The following study was the first to describe composition and structure of the peracarid fauna systematically along a latitudinal transect off Victoria Land (Ross Sea, Antarctica). During the 19th Antarctic expedition of the Italian research vessel “Italica” in February 2004, macrobenthic samples were collected by means of a Rauschert dredge with a mesh size of 500 m at depths between 85 and 515 m. The composition of peracarid crustaceans, especially Cumacea was investigated. Peracarida contributed 63% to the total abundance of the fauna. The peracarid samples were dominated by amphipods (66%), whereas cumaceans were represented with 7%. Previously, only 13 cumacean species were known, now the number of species recorded from the Ross Sea increased to 34. Thus, the cumacean fauna of the Ross Sea, which was regarded as the poorest in terms of species richness, has to be considered as equivalent to that of other high Antarctic areas. Most important cumacean families concerning abundance and species richness were Leuconidae, Nannastacidae, and Diastylidae. Cumacean diversity was lowest at the northernmost area (Cape Adare). At the area off Coulman Island, which is characterized by muddy sediment, diversity was highest. Diversity and species number were higher at the deeper stations and abundance increased with latitude. A review of the bathymetric distribution of the Cumacea from the Ross Sea reveals that most species distribute across the Antarctic continental shelf and slope. So far, only few deep-sea records justify the assumption of a shallow-water–deep-sea relationship in some species of Ross Sea Cumacea, which is discussed from an evolutionary point of view
Optical Properties of Correlated Materials -- or Why Intelligent Windows may look Dirty
Materials with strong electronic Coulomb correlations play an increasing role
in modern materials applications. "Thermochromic" systems, which exhibit
thermally induced changes in their optical response, provide a particularly
interesting case. The optical switching associated with the metal-insulator
transition of vanadium dioxide, for example, has been proposed for use in
numerous applications, ranging from anti-laser shields to "intelligent"
windows, which selectively filter radiative heat in hot weather conditions. Are
present-day electronic structure techniques able to describe, or -- eventually
even predict -- such a kind of behavior ? How far are we from materials design
using correlated oxides ? These are the central questions we try to address in
this article. We review recent attempts of calculating optical properties of
correlated materials within dynamical mean field theory, and summarize results
for vanadium dioxide obtained within a novel scheme aiming at particularly
simple and efficient calculations of optical transition matrix elements within
localized basis sets. Finally, by optimizing the geometry of "intelligent
windows", we argue that this kind of technique can in principle be used to
provide guidance for experiments, thus giving a rather optimistic answer to the
above questions.Comment: 11 pages, 4 figures, Phys. Status Solidi B 246, in print (2009), also
available as psi-k Scientific Highlight of the Month, no. 88, August 2008,
http://www.psi-k.org/newsletters/News_88/Highlight_88.pd
Mechanisms of jet formation on the giant planets
The giant planet atmospheres exhibit alternating prograde (eastward) and
retrograde (westward) jets of different speeds and widths, with an equatorial
jet that is prograde on Jupiter and Saturn and retrograde on Uranus and
Neptune. The jets are variously thought to be driven by differential radiative
heating of the upper atmosphere or by intrinsic heat fluxes emanating from the
deep interior. But existing models cannot account for the different flow
configurations on the giant planets in an energetically consistent manner. Here
a three-dimensional general circulation model is used to show that the
different flow configurations can be reproduced by mechanisms universal across
the giant planets if differences in their radiative heating and intrinsic heat
fluxes are taken into account. Whether the equatorial jet is prograde or
retrograde depends on whether the deep intrinsic heat fluxes are strong enough
that convection penetrates into the upper troposphere and generates strong
equatorial Rossby waves there. Prograde equatorial jets result if convective
Rossby wave generation is strong and low-latitude angular momentum flux
divergence owing to baroclinic eddies generated off the equator is sufficiently
weak (Jupiter and Saturn). Retrograde equatorial jets result if either
convective Rossby wave generation is weak or absent (Uranus) or low-latitude
angular momentum flux divergence owing to baroclinic eddies is sufficiently
strong (Neptune). The different speeds and widths of the off-equatorial jets
depend, among other factors, on the differential radiative heating of the
atmosphere and the altitude of the jets, which are vertically sheared. The
simulations have closed energy and angular momentum balances that are
consistent with observations of the giant planets.Comment: 21 pages, 10 figure
Consistent LDA'+DMFT approach to electronic structure of transition metal oxides: charge transfer insulators and correlated metals
We discuss the recently proposed LDA'+DMFT approach providing consistent
parameter free treatment of the so called double counting problem arising
within the LDA+DMFT hybrid computational method for realistic strongly
correlated materials. In this approach the local exchange-correlation portion
of electron-electron interaction is excluded from self consistent LDA
calculations for strongly correlated electronic shells, e.g. d-states of
transition metal compounds. Then the corresponding double counting term in
LDA+DMFT Hamiltonian is consistently set in the local Hartree (fully localized
limit - FLL) form of the Hubbard model interaction term. We present the results
of extensive LDA'+DMFT calculations of densities of states, spectral densities
and optical conductivity for most typical representatives of two wide classes
of strongly correlated systems in paramagnetic phase: charge transfer
insulators (MnO, CoO and NiO) and strongly correlated metals (SrVO3 and
Sr2RuO4). It is shown that for NiO and CoO systems LDA'+DMFT qualitatively
improves the conventional LDA+DMFT results with FLL type of double counting,
where CoO and NiO were obtained to be metals. We also include in our
calculations transition metal 4s-states located near the Fermi level missed in
previous LDA+DMFT studies of these monooxides. General agreement with optical
and X-ray experiments is obtained. For strongly correlated metals
LDA+DMFT results agree well with earlier LDA+DMFT calculations and
existing experiments. However, in general LDA'+DMFT results give better
quantitative agreement with experimental data for band gap sizes and oxygen
states positions, as compared to the conventional LDA+DMFT.Comment: 13 pages, 11 figures, 1 table. In v2 there some additional
clarifications are include
No jacket required – new fungal lineage defies dress code
Analyses of environmental DNAs have provided tantalizing evidence for “rozellida” or “cryptomycota”, a clade of mostly undescribed and deeply diverging aquatic fungi. Here, we put cryptomycota into perspective through consideration of Rozella , the only clade member growing in culture. This is timely on account of the publication in Nature of the first images of uncultured cryptomycota from environmental filtrates, where molecular probes revealed non‐motile cyst‐like structures and motile spores, all lacking typical fungal chitinous cell walls. Current studies of Rozella can complement these fragmentary observations from environmental samples. Rozella has a fungal‐specific chitin synthase and its resting sporangia have walls that appear to contain chitin. Cryptomycota, including Rozella , lack a cell wall when absorbing food but like some other fungi, they may have lost their “dinner jacket” through convergence. Rather than evolutionary intermediates, the cryptomycota may be strange, divergent fungi that evolved from an ancestor with a nearly complete suite of classical fungal‐specific characters.Peer Reviewedhttp://deepblue.lib.umich.edu/bitstream/2027.42/90101/1/94_ftp.pd
Dynamical mean-field approach to materials with strong electronic correlations
We review recent results on the properties of materials with correlated
electrons obtained within the LDA+DMFT approach, a combination of a
conventional band structure approach based on the local density approximation
(LDA) and the dynamical mean-field theory (DMFT). The application to four
outstanding problems in this field is discussed: (i) we compute the full
valence band structure of the charge-transfer insulator NiO by explicitly
including the p-d hybridization, (ii) we explain the origin for the
simultaneously occuring metal-insulator transition and collapse of the magnetic
moment in MnO and Fe2O3, (iii) we describe a novel GGA+DMFT scheme in terms of
plane-wave pseudopotentials which allows us to compute the orbital order and
cooperative Jahn-Teller distortion in KCuF3 and LaMnO3, and (iv) we provide a
general explanation for the appearance of kinks in the effective dispersion of
correlated electrons in systems with a pronounced three-peak spectral function
without having to resort to the coupling of electrons to bosonic excitations.
These results provide a considerable progress in the fully microscopic
investigations of correlated electron materials.Comment: 24 pages, 14 figures, final version, submitted to Eur. Phys. J. for
publication in the Special Topics volume "Cooperative Phenomena in Solids:
Metal-Insulator Transitions and Ordering of Microscopic Degrees of Freedom
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Large-scale length and time scales for use with stochastic convective parameterization
Many numerical models for weather prediction and climate studies are run at resolutions that are too coarse to resolve convection explicitly, but too fine to justify the local equilibrium assumed by conventional convective parameterizations. The Plant-Craig (PC) stochastic
convective parameterization scheme, developed in this paper, solves this problem by removing the assumption that a given grid-scale situation must always produce the same
sub-grid-scale convective response. Instead, for each timestep and gridpoint, one of the many possible convective responses consistent with the large-scale situation is randomly selected. The scheme requires as input the large-scale state as opposed to the instantaneous grid-scale state, but must nonetheless be able to account for genuine variations in the largescale situation. Here we investigate the behaviour of the PC scheme in three-dimensional simulations of radiative-convective equilibrium, demonstrating in particular that the necessary space-time averaging required to produce a good representation of the input large-scale state is not in conflict with the requirement to capture large-scale variations. The resulting equilibrium profiles agree well with those obtained from established deterministic schemes, and with corresponding cloud-resolving model simulations. Unlike the conventional schemes the statistics for mass flux and rainfall variability from the PC scheme also agree well with relevant theory and vary appropriately with spatial scale. The scheme is further shown to adapt automatically to changes in grid length and in forcing
strength
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