2,689 research outputs found
Exchange parameters from approximate self-interaction correction scheme
The approximate atomic self-interaction corrections (ASIC) method to density
functional theory is put to the test by calculating the exchange interaction
for a number of prototypical materials, critical to local exchange and
correlation functionals. ASIC total energy calculations are mapped onto an
Heisenberg pair-wise interaction and the exchange constants J are compared to
those obtained with other methods. In general the ASIC scheme drastically
improves the bandstructure, which for almost all the cases investigated
resemble closely available photo-emission data. In contrast the results for the
exchange parameters are less satisfactory. Although ASIC performs reasonably
well for systems where the magnetism originates from half-filled bands, it
suffers from similar problems than those of LDA for other situations. In
particular the exchange constants are still overestimated. This reflects a
subtle interplay between exchange and correlation energy, not captured by the
ASIC.Comment: 10 page
The Fermionic Density-functional at Feshbach Resonance
We consider a dilute gas of neutral unpolarized fermionic atoms at zero
temperature.The atoms interact via a short range (tunable) attractive
interaction. We demonstrate analytically a curious property of the gas at
unitarity. Namely, the correlation energy of the gas, evaluated by second order
perturbation theory, has the same density dependence as the first order
exchange energy, and the two almost exactly cancel each other at Feshbach
resonance irrespective of the shape of the potential, provided . Here is the range of the two-body potential, and is
defined through the number density . The implications of this
result for universality is discussed.Comment: Five pages, one table. accepted for publication in PR
Development of a stratospheric and mesospheric microwave temperature sounder experiment
A passive microwave spectrometer system for measuring global atmospheric temperature profiles from 0-75 km altitude was developed and analyzed. The system utilizes 12 channels near the 5 mm wavelength oxygen absorption band and is designed to provide global coverage by scanning perpendicular to the orbital track of a polar orbiting satellite. A significant improvement in the accuracy of theoretical atmospheric microwave transmittance functions was achieved through the development of a first-order approximation to overlapping line theory for the oxygen molecule. This approximation is particularly important in the troposphere and lower stratosphere where pressure-broadening blends nearby lines. Ground-based and aircraft observations of several resonances of stratospheric oxygen generally support the theory. The 23, 25, 29, and 31 atmospheric oxygen lines were measured and the frequencies of several such oxygen lines were measured with improved precision. The polarization and Zeeman splitting of the atmospheric 27 line was also observed
Extended Huckel theory for bandstructure, chemistry, and transport. II. Silicon
In this second paper, we develop transferable semi-empirical parameters for
the technologically important material, silicon, using Extended Huckel Theory
(EHT) to calculate its electronic structure. The EHT-parameters areoptimized to
experimental target values of the band dispersion of bulk-silicon. We obtain a
very good quantitative match to the bandstructure characteristics such as
bandedges and effective masses, which are competitive with the values obtained
within an orthogonal-tight binding model for silicon. The
transferability of the parameters is investigated applying them to different
physical and chemical environments by calculating the bandstructure of two
reconstructed surfaces with different orientations: Si(100) (2x1) and Si(111)
(2x1). The reproduced - and -surface bands agree in part
quantitatively with DFT-GW calculations and PES/IPES experiments demonstrating
their robustness to environmental changes. We further apply the silicon
parameters to describe the 1D band dispersion of a unrelaxed rectangular
silicon nanowire (SiNW) and demonstrate the EHT-approach of surface passivation
using hydrogen. Our EHT-parameters thus provide a quantitative model of
bulk-silicon and silicon-based materials such as contacts and surfaces, which
are essential ingredients towards a quantitative quantum transport simulation
through silicon-based heterostructures.Comment: 9 pages, 9 figure
Inter-cluster reactivity of Metallo-aromatic and anti-aromatic Compounds and Their Applications in Molecular Electronics: A Theoretical Investigation
Local reactivity descriptors such as the condensed local softness and Fukui
function have been employed to investigate the inter-cluster reactivity of the
metallo-aromatic (Al4Li- and Al4Na-) and anti-aromatic (Al4Li4 and Al4Na4)
compounds. We use the concept of group softness and group Fukui function to
study the strength of the nucleophilicity of the Al4 unit in these compounds.
Our analysis shows that the trend of nucleophilicity of the Al4 unit in the
above clusters is as follows;
Al4Li- > Al4Na- > Al4Li4 > Al4Na 4
For the first time we have used the reactivity descriptors to show that these
clusters can act as electron donating systems and thus can be used as a
molecular cathode.Comment: 23 pages, 1 figure and 1 table of conten
Exact-Exchange Kohn-Sham formalism applied to one-dimensional periodic electronic systems
The Exact-Exchange (EXX) Kohn-Sham formalism, which treats exchange
interactions exactly within density-functional theory, is applied to
one-dimensional periodic systems. The underlying implementation does not rely
on specific symmetries of the considered system and can be applied to any kind
of periodic structure in one to three dimensions. As a test system,
-polyacetylene, both in form of an isolated chain and in the bulk
geometry has been investigated. Within the EXX scheme, bandstructures and
independent particle response functions are calculated and compared to
experimental data as well as to data calculated by several other methods.
Compared to results from the local-density approximation, the EXX method leads
to an increased value for the band gap, in line with similar observations for
three-dimensional semiconductors. An inclusion of correlation potentials within
the local density approximation or generalized gradient approximations leads to
only negligible effects in the bandstructure. The EXX band gaps are in good
agreement with experimental data for bulk -polyacetylene. Packing
effects of the chains in bulk -polyacetylene are found to lower the band
gap by about 0.5 eV
Kinetic Energy Density Study of Some Representative Semilocal Kinetic Energy Functionals
There is a number of explicit kinetic energy density functionals for
non-interacting electron systems that are obtained in terms of the electron
density and its derivatives. These semilocal functionals have been widely used
in the literature. In this work we present a comparative study of the kinetic
energy density of these semilocal functionals, stressing the importance of the
local behavior to assess the quality of the functionals. We propose a quality
factor that measures the local differences between the usual orbital-based
kinetic energy density distributions and the approximated ones, allowing to
ensure if the good results obtained for the total kinetic energies with these
semilocal functionals are due to their correct local performance or to error
cancellations. We have also included contributions coming from the laplacian of
the electron density to work with an infinite set of kinetic energy densities.
For all the functionals but one we have found that their success in the
evaluation of the total kinetic energy are due to global error cancellations,
whereas the local behavior of their kinetic energy density becomes worse than
that corresponding to the Thomas-Fermi functional.Comment: 12 pages, 3 figure
Bose-Fermi Mixtures in Optical Lattices
Using mean field theory, we have studied Bose-Fermi mixtures in a
one-dimensional optical lattice in the case of an attractive boson-fermion
interaction. We consider that the fermions are in the degenerate regime and
that the laser intensities are such that quantum coherence across the
condensate is ensured. We discuss the effect of the optical lattice on the
critical rotational frequency for vortex line creation in the Bose-Einstein
condensate, as well as how it affects the stability of the boson-fermion
mixture. A reduction of the critical frequency for nucleating a vortex is
observed as the strength of the applied laser is increased. The onset of
instability of the mixture occurs for a sizeably lower number of fermions in
the presence of a deep optical lattice.Comment: 7 pages, 6 figures, revtex4, 14th International Laser Physics
Workshop (LPHYS'05
Computational Complexity of interacting electrons and fundamental limitations of Density Functional Theory
One of the central problems in quantum mechanics is to determine the ground
state properties of a system of electrons interacting via the Coulomb
potential. Since its introduction by Hohenberg, Kohn, and Sham, Density
Functional Theory (DFT) has become the most widely used and successful method
for simulating systems of interacting electrons, making their original work one
of the most cited in physics. In this letter, we show that the field of
computational complexity imposes fundamental limitations on DFT, as an
efficient description of the associated universal functional would allow to
solve any problem in the class QMA (the quantum version of NP) and thus
particularly any problem in NP in polynomial time. This follows from the fact
that finding the ground state energy of the Hubbard model in an external
magnetic field is a hard problem even for a quantum computer, while given the
universal functional it can be computed efficiently using DFT. This provides a
clear illustration how the field of quantum computing is useful even if quantum
computers would never be built.Comment: 8 pages, 3 figures. v2: Version accepted at Nature Physics; differs
significantly from v1 (including new title). Includes an extra appendix (not
contained in the journal version) on the NP-completeness of Hartree-Fock,
which is taken from v
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