12,386 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
Renormalization of Optical Excitations in Molecules near a Metal Surface
The lowest electronic excitations of benzene and a set of donor-acceptor
molecular complexes are calculated for the gas phase and on the Al(111) surface
using the many-body Bethe-Salpeter equation (BSE). The energy of the
charge-transfer excitations obtained for the gas phase complexes are found to
be around 10% lower than the experimental values. When the molecules are placed
outside the surface, the enhanced screening from the metal reduces the exciton
binding energies by several eVs and the transition energies by up to 1 eV
depending on the size of the transition-generated dipole. As a striking
consequence we find that close to the metal surface the optical gap of benzene
can exceed its quasiparticle gap. A classical image charge model for the
screened Coulomb interaction can account for all these effects which, on the
other hand, are completely missed by standard time-dependent density functional
theory.Comment: 4 pages, 3 figures; revised versio
Construction of the B88 exchange-energy functional in two dimensions
We construct a generalized-gradient approximation for the exchange-energy
density of finite two-dimensional systems. Guided by non-empirical principles,
we include the proper small-gradient limit and the proper tail for the
exchange-hole potential. The observed performance is superior to that of the
two-dimensional local-density approximation, which underlines the usefulness of
the approach in practical applications
Local correlation functional for electrons in two dimensions
We derive a local approximation for the correlation energy in two-dimensional
electronic systems. In the derivation we follow the scheme originally developed
by Colle and Salvetti for three dimensions, and consider a Gaussian
approximation for the pair density. Then, we introduce an ad-hoc modification
which better accounts for both the long-range correlation, and the
kinetic-energy contribution to the correlation energy. The resulting functional
is local, and depends parametrically on the number of electrons in the system.
We apply this functional to the homogeneous electron gas and to a set of
two-dimensional quantum dots covering a wide range of electron densities and
thus various amounts of correlation. In all test cases we find an excellent
agreement between our results and the exact correlation energies. Our
correlation functional has a form that is simple and straightforward to
implement, but broadly outperforms the commonly used local-density
approximation
Ab-initio angle and energy resolved photoelectron spectroscopy with time-dependent density-functional theory
We present a time-dependent density-functional method able to describe the
photoelectron spectrum of atoms and molecules when excited by laser pulses.
This computationally feasible scheme is based on a geometrical partitioning
that efficiently gives access to photoelectron spectroscopy in time-dependent
density-functional calculations. By using a geometrical approach, we provide a
simple description of momentum-resolved photoe- mission including multi-photon
effects. The approach is validated by comparison with results in the literature
and exact calculations. Furthermore, we present numerical photoelectron angular
distributions for randomly oriented nitrogen molecules in a short near infrared
intense laser pulse and helium-(I) angular spectra for aligned carbon monoxide
and benzene.Comment: Accepted for publication on Phys. Rev.
Healthy (and not so healthy) spaces: the importance of psycho-social variables
Health promotion strategies often focus on changing individual behavior. However, a growing literature shows that there is an important part of our physical and mental health status that is dependent on the space we live. In this paper we analyze research that illustrates both the negative impacts of the environment (e.g., noise, air pollution) and the positive ones (e.g., contact with nature). Based on studies conducted in Portugal, we present evidences of the negative psychological consequences of exposure to air pollution or to living close to an incinerator, and the positive consequences of living near the forest or walking in the nature. The paper also stresses the importance of social psychological variables that allow us to understand this process, including mediators (e.g., environmental annoyance, outdoor behaviors) and moderators (e.g., risk perception, local identity). In a whole, the paper tries to illustrate how the consideration of objective and subjective factors associated with the environment may influence key health outcomes.info:eu-repo/semantics/acceptedVersio
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