2,250 research outputs found
Excitonic effects in the optical properties of CdSe nanowires
Using a first-principle approach beyond density functional theory we
calculate the electronic and optical properties of small diameter CdSe
nanowires.Our results demonstrate how some approximations commonly used in bulk
systems fail at this nano-scale level and how indispensable it is to include
crystal local fields and excitonic effects to predict the unique optical
properties of nanowires. From our results, we then construct a simple model
that describes the optical gap as a function of the diameter of the wire, that
turns out to be in excellent agreement with experiments for intermediate and
large diameters.Comment: submitte
The AMIGA underground muon detector of the Pierre Auger Observatory - performance and event reconstruction
Identification of fullerene-like CdSe nanoparticles from optical spectroscopy calculations
Semiconducting nanoparticles are the building blocks of optical nanodevices
as their electronic states, and therefore light absorption and emission, can be
controlled by modifying their size and shape. CdSe is perhaps the most studied
of these nanoparticles, due to the efficiency of its synthesis, the high
quality of the resulting samples, and the fact that the optical gap is in the
visible range. In this article, we study light absorption of CdSe
nanostructures with sizes up to 1.5 nm within density functional theory. We
study both bulk fragments with wurtzite symmetry and novel fullerene-like
core-cage structures. The comparison with recent experimental optical spectra
allows us to confirm the synthesis of these fullerene-like CdSe clusters
Effects of thickness on the spin susceptibility of the 2D electron gas
Using available quantum Monte Carlo predictions for a strictly 2D electron
gas, we have estimated the spin susceptibility of electrons in actual devices
taking into account the effect of the finite transverse thickness and finding a
very good agreement with experiments. A weak disorder, as found in very clean
devices and/or at densities not too low, just brings about a minor enhancement
of the susceptibility.Comment: 4 pages, 3 figure
Alloying effects on the optical properties of GeSi nanocrystals from TDDFT and comparison with effective-medium theory
We present the optical spectra of GeSi alloy nanocrystals
calculated with time-dependent density-functional theory in the adiabatic
local-density ap proximation (TDLDA). The spectra change smoothly as a function
of the compositio n . On the Ge side of the composition range, the lowest
excitations at the ab sorption edge are almost pure Kohn-Sham
independent-particle HOMO-LUMO transitio ns, while for higher Si contents
strong mixing of transitions is found. Within T DLDA the first peak is slightly
higher in energy than in earlier independent-par ticle calculations. However,
the absorption onset and in particular its composit ion dependence is similar
to independent-particle results. Moreover, classical depolarization effects are
responsible for a very strong suppression of the abs orption intensity. We show
that they can be taken into account in a simpler way using Maxwell-Garnett
classical effective-medium theory. Emission spectra are in vestigated by
calculating the absorption of excited nanocrystals at their relaxe d geometry.
The structural contribution to the Stokes shift is about 0.5 eV. Th e
decomposition of the emission spectra in terms of independent-particle transit
ions is similar to what is found for absorption. For the emission, very weak
tra nsitions are found in Ge-rich clusters well below the strong absorption
onset.Comment: submitted to Phys. Rev.
Sensitivity of semiclassical vibrational spectroscopy to potential energy surface accuracy: A test on formaldehyde.
A set of permutationally invariant potential energy surfaces for the electronic ground state of formaldehyde is built at several levels of electronic theory and atomic orbital basis sets starting from a database of more than 34000 ab initio energies. The reliability of the fitted surfaces is determined by comparing the calculated harmonic frequencies with the corresponding ab initio values. Semiclassical estimates of the quantum frequencies of vibration are presented, and their dependence on the employed level of theory, type of atomic orbital basis set, and complexity of the fit is investigated. Comparisons to experimental data show that anharmonic frequencies are influenced by the precision of the fit, while accurate frequency values are obtained also with density functional theory. Results and conclusions support the use of ab initio \u201con-the-fly\u201d semiclassical dynamics as a means of spectroscopic investigation when high level analytical potential energy surfaces are not available
Uncertainty quantification for mineral precipitation and dissolution in fractured porous media
In this work we present an uncertainty quantification analysis to determine the influence and importance of some physical parameters in a reactive transport model in fractured porous media. An accurate description of flow and transport in the fractures is key to obtain reliable simulations, however, fractures geometry and physical characteristics pose several challenges from both the modeling and implementation side. We adopt a mixed-dimensional approximation, where fractures and their intersections are represented as objects of lower dimension. To simplify the presentation, we consider only two chemical species: one solute, transported by water, and one precipitate attached to the solid skeleton. A global sensitivity analysis to uncertain input data is performed exploiting the Polynomial Chaos expansion along with spectral projection methods on sparse grids
Is metabolic syndrome prevalence higher in adolescents with self-weight status misperception?
A time-dependent density functional theory scheme for efficient calculations of dynamic (hyper)polarizabilities
We present an efficient perturbative method to obtain both static and dynamic
polarizabilities and hyperpolarizabilities of complex electronic systems. This
approach is based on the solution of a frequency dependent Sternheimer
equation, within the formalism of time-dependent density functional theory, and
allows the calculation of the response both in resonance and out of resonance.
Furthermore, the excellent scaling with the number of atoms opens the way to
the investigation of response properties of very large molecular systems. To
demonstrate the capabilities of this method, we implemented it in a real-space
(basis-set free) code, and applied it to benchmark molecules, namely CO, H2O,
and paranitroaniline (PNA). Our results are in agreement with experimental and
previous theoretical studies, and fully validate our approach.Comment: 9 pages, 4 figure
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