3,372 research outputs found
A theory of metamaterials based on periodically loaded transmission lines: Interaction between magnetoinductive and electromagnetic waves
Published versio
Electron correlation in C_(4N+2) carbon rings: aromatic vs. dimerized structures
The electronic structure of C_(4N+2) carbon rings exhibits competing
many-body effects of Huckel aromaticity, second-order Jahn-Teller and Peierls
instability at large sizes. This leads to possible ground state structures with
aromatic, bond angle or bond length alternated geometry. Highly accurate
quantum Monte Carlo results indicate the existence of a crossover between C_10
and C_14 from bond angle to bond length alternation. The aromatic isomer is
always a transition state. The driving mechanism is the second-order
Jahn-Teller effect which keeps the gap open at all sizes.Comment: Submitted for publication: 4 pages, 3 figures. Corrected figure
Separable Dual Space Gaussian Pseudo-potentials
We present pseudo-potential coefficients for the first two rows of the
periodic table. The pseudo potential is of a novel analytic form, that gives
optimal efficiency in numerical calculations using plane waves as basis set. At
most 7 coefficients are necessary to specify its analytic form. It is separable
and has optimal decay properties in both real and Fourier space. Because of
this property, the application of the nonlocal part of the pseudo-potential to
a wave-function can be done in an efficient way on a grid in real space. Real
space integration is much faster for large systems than ordinary multiplication
in Fourier space since it shows only quadratic scaling with respect to the size
of the system. We systematically verify the high accuracy of these
pseudo-potentials by extensive atomic and molecular test calculations.Comment: 16 pages, 4 postscript figure
A critical assessment of the Self-Interaction Corrected Local Density Functional method and its algorithmic implementation
We calculate the electronic structure of several atoms and small molecules by
direct minimization of the Self-Interaction Corrected Local Density
Approximation (SIC-LDA) functional. To do this we first derive an expression
for the gradient of this functional under the constraint that the orbitals be
orthogonal and show that previously given expressions do not correctly
incorporate this constraint. In our atomic calculations the SIC-LDA yields
total energies, ionization energies and charge densities that are superior to
results obtained with the Local Density Approximation (LDA). However, for
molecules SIC-LDA gives bond lengths and reaction energies that are inferior to
those obtained from LDA. The nonlocal BLYP functional, which we include as a
representative GGA functional, outperforms both LDA and SIC-LDA for all ground
state properties we considered.Comment: 14 pages, 5 figure
The HgMn Binary Star Phi Herculis: Detection and Properties of the Secondary and Revision of the Elemental Abundances of the Primary
Observations of the Mercury-Manganese star Phi Herculis with the Navy
Prototype Optical Interferometer (NPOI) conclusively reveal the previously
unseen companion in this single-lined binary system. The NPOI data were used to
predict a spectral type of A8V for the secondary star Phi Her B. This
prediction was subsequently confirmed by spectroscopic observations obtained at
the Dominion Astrophysical Observatory. Phi Her B is rotating at 50 +/-3
km/sec, in contrast to the 8 km/sec lines of Phi Her A. Recognizing the lines
from the secondary permits one to separate them from those of the primary. The
abundance analysis of Phi Her A shows an abundance pattern similar to those of
other HgMn stars with Al being very underabundant and Sc, Cr, Mn, Zn, Ga, Sr,
Y, Zr, Ba, Ce, and Hg being very overabundant.Comment: Accepted to ApJ, 45 pages, 11 figure
Relativistic separable dual-space Gaussian Pseudopotentials from H to Rn
We generalize the concept of separable dual-space Gaussian pseudopotentials
to the relativistic case. This allows us to construct this type of
pseudopotential for the whole periodic table and we present a complete table of
pseudopotential parameters for all the elements from H to Rn. The relativistic
version of this pseudopotential retains all the advantages of its
nonrelativistic version. It is separable by construction, it is optimal for
integration on a real space grid, it is highly accurate and due to its analytic
form it can be specified by a very small number of parameters. The accuracy of
the pseudopotential is illustrated by an extensive series of molecular
calculations
Ab-initio study of model guanine assemblies: The role of pi-pi coupling and band transport
Several assemblies of guanine molecules are investigated by means of
first-principle calculations. Such structures include stacked and
hydrogen-bonded dimers, as well as vertical columns and planar ribbons,
respectively, obtained by periodically replicating the dimers. Our results are
in good agreement with experimental data for isolated molecules, isolated
dimers, and periodic ribbons. For stacked dimers and columns, the stability is
affected by the relative charge distribution of the pi orbitals in adjacent
guanine molecules. pi-pi coupling in some stacked columns induces dispersive
energy bands, while no dispersion is identified in the planar ribbons along the
connections of hydrogen bonds. The implications for different materials
comprised of guanine aggregates are discussed. The bandstructure of dispersive
configurations may justify a contribution of band transport (Bloch type) in the
conduction mechanism of deoxyguanosine fibres, while in DNA-like configurations
band transport should be negligible.Comment: 21 pages, 6 figures, 3 tables, to be published in Phys. Rev.
Properties of the H-alpha-emitting Circumstellar Regions of Be Stars
Long-baseline interferometric observations obtained with the Navy Prototype
Optical Interferometer of the H-alpha-emitting envelopes of the Be stars eta
Tauri and beta Canis Minoris are presented. For compatibility with the
previously published interferometric results in the literature of other Be
stars, circularly symmetric and elliptical Gaussian models were fitted to the
calibrated H-alpha observations. The models are sufficient in characterizing
the angular distribution of the H-alpha-emitting circumstellar material
associated with these Be stars. To study the correlations between the various
model parameters and the stellar properties, the model parameters for eta Tau
and beta CMi were combined with data for other Be stars from the literature.
After accounting for the different distances to the sources and stellar
continuum flux levels, it was possible to study the relationship between the
net H-alpha emission and the physical extent of the H-alpha-emitting
circumstellar region. A clear dependence of the net H-alpha emission on the
linear size of the emitting region is demonstrated and these results are
consistent with an optically thick line emission that is directly proportional
to the effective area of the emitting disk. Within the small sample of stars
considered in this analysis, no clear dependence on the spectral type or
stellar rotation is found, although the results do suggest that hotter stars
might have more extended H-alpha-emitting regions.Comment: 24 pages, 16 figures, accepted for publication in Ap
From Teamchef Arminius to Hermann Junior: glocalised discourse about a national foundation myth
If for much of the nineteenth and twentieth centuries, the âBattle of the Teutoburg Forestâ, fought in 9 CE between Roman armies and Germanic tribes, was predominantly a reference point for nationalist and chauvinist discourses in Germany, the first decade of the twenty-first century has seen attempts to link public remembrance with local/regional identities on the one hand and international/intercultural contact on the other. In the run up to and during the âanniversary yearâ of 2009, German media, sports institutions and various other official institutions articulating tourist, economic and political interests attempted to create a new âglocalisedâ version of the public memory of the Teutoburg battle. Combining methods of Cognitive Linguistics and Critical Discourse Analysis, the paper analyses the narrative and argumentative topoi employed in this re-orientation of public memory, with a special emphasis on hybrid, post-national identity-construction. Das zweitausendjĂ€hrige Gedenkjahr der âSchlacht im Teutoburger Waldâ im Jahr 2009 bot eine gĂŒnstige Gelegenheit, die bis in die zweite HĂ€lfte des 20. Jahrhunderts dominante Tradition nationalistischâchauvinistischer Deutungen des Sieges von germanischen StĂ€mmen ĂŒber drei römische Legionen zu korrigieren und zu ĂŒberwinden. Der Aufsatz analysiert mit Hilfe diskurslinguistischer Methoden die Anstrengungen regionaler Institutionen und Medien, die nationale Vereinnahmung des historischen Gedenkens kritisch zu thematisieren sowie neue, zum eine lokal situierte, zum andern international orientierte Identifikationsangebote anzubieten. Die Analyse zeigt, dass solche âde-nationalisiertenâ Identifikationsangebote zwar teilweise auch frĂŒher verwendet wurden, aber heutzutage rekontextualisiert und auf innovative Weise in den Vordergrund gestellt werden
Constraining Disk Parameters of Be Stars using Narrowband H-alpha Interferometry with the NPOI
Interferometric observations of two well-known Be stars, gamma Cas and phi
Per, were collected and analyzed to determine the spatial characteristics of
their circumstellar regions. The observations were obtained using the Navy
Prototype Optical Interferometer equipped with custom-made narrowband filters.
The filters isolate the H-alpha emission line from the nearby continuum
radiation, which results in an increased contrast between the interferometric
signature due to the H-alpha-emitting circumstellar region and the central
star. Because the narrowband filters do not significantly attenuate the
continuum radiation at wavelengths 50 nm or more away from the line, the
interferometric signal in the H-alpha channel is calibrated with respect to the
continuum channels. The observations used in this study represent the highest
spatial resolution measurements of the H-alpha-emitting regions of Be stars
obtained to date. These observations allow us to demonstrate for the first time
that the intensity distribution in the circumstellar region of a Be star cannot
be represented by uniform disk or ring-like structures, whereas a Gaussian
intensity distribution appears to be fully consistent with our observations.Comment: 23 pages, 14 figures, accepted for publication in A
- âŠ