381 research outputs found
Notes on Conformal Invisibility Devices
As a consequence of the wave nature of light, invisibility devices based on
isotropic media cannot be perfect. The principal distortions of invisibility
are due to reflections and time delays. Reflections can be made exponentially
small for devices that are large in comparison with the wavelength of light.
Time delays are unavoidable and will result in wave-front dislocations. This
paper considers invisibility devices based on optical conformal mapping. The
paper shows that the time delays do not depend on the directions and impact
parameters of incident light rays, although the refractive-index profile of any
conformal invisibility device is necessarily asymmetric. The distortions of
images are thus uniform, which reduces the risk of detection. The paper also
shows how the ideas of invisibility devices are connected to the transmutation
of force, the stereographic projection and Escheresque tilings of the plane
Efficient total energy calculations from self-energy models
We propose a new method for calculating total energies of systems of interacting electrons, which requires little more computational resources than standard density-functional theories. The total energy is calculated within the framework of many-body perturbation theory by using an efficient model of the self-energy, that nevertheless retains the main features of the exact operator. The method shows promising performance when tested against quantum Monte Carlo results for the linear response of the homogeneous electron gas and structural properties of bulk silicon
Forces on Dust Grains Exposed to Anisotropic Interstellar Radiation Fields
Grains exposed to anisotropic radiation fields are subjected to forces due to
the asymmetric photon-stimulated ejection of particles. These forces act in
addition to the ``radiation pressure'' due to absorption and scattering. Here
we model the forces due to photoelectron emission and the photodesorption of
adatoms. The ``photoelectric'' force depends on the ambient conditions relevant
to grain charging. We find that it is comparable to the radiation pressure when
the grain potential is relatively low and the radiation spectrum is relatively
hard. The calculation of the ``photodesorption'' force is highly uncertain,
since the surface physics and chemsitry of grain materials are poorly
understood at present. For our simple yet plausible model, the photodesorption
force dominates the radiation pressure for grains with size >~0.1 micron
exposed to starlight from OB stars. We find that the anisotropy of the
interstellar radiation field is ~10% in the visible and ultraviolet. We
estimate size-dependent drift speeds for grains in the cold and warm neutral
media and find that micron-sized grains could potentially be moved across a
diffuse cloud during its lifetime.Comment: LaTeX(41 pages, 19 figures), submitted to Ap
Accurate structure factors from pseudopotential methods
Highly accurate experimental structure factors of silicon are available in
the literature, and these provide the ideal test for any \emph{ab initio}
method for the construction of the all-electron charge density. In a recent
paper [J. R. Trail and D. M. Bird, Phys. Rev. B {\bf 60}, 7863 (1999)] a method
has been developed for obtaining an accurate all-electron charge density from a
first principles pseudopotential calculation by reconstructing the core region
of an atom of choice. Here this method is applied to bulk silicon, and
structure factors are derived and compared with experimental and Full-potential
Linear Augmented Plane Wave results (FLAPW). We also compare with the result of
assuming the core region is spherically symmetric, and with the result of
constructing a charge density from the pseudo-valence density + frozen core
electrons. Neither of these approximations provide accurate charge densities.
The aspherical reconstruction is found to be as accurate as FLAPW results, and
reproduces the residual error between the FLAPW and experimental results.Comment: 6 Pages, 3 figure
Composition Dependence of the Structure and Electronic Properties of Liquid Ga-Se Alloys Studied by Ab Initio Molecular Dynamics Simulation
Ab initio molecular dynamics simulation is used to study the structure and
electronic properties of the liquid Ga-Se system at the three compositions
GaSe, GaSe and GaSe, and of the GaSe and GaSe crystals. The
calculated equilibrium structure of GaSe crystal agrees well with available
experimental data. The neutron-weighted liquid structure factors calculated
from the simulations are in reasonable agreement with recent neutron
diffraction measurements. Simulation results for the partial radial
distribution functions show that the liquid structure is closely related to
that of the crystals. A close similarity between solid and liquid is also found
for the electronic density of states and charge density. The calculated
electronic conductivity decreases strongly with increasing Se content, in
accord with experimental measurements.Comment: REVTeX, 8 pages and 12 uuencoded PostScript figures, submitted to
Phys. Rev. B. corresponding author: [email protected]
Quantum Monte Carlo calculations of the one-body density matrix and excitation energies of silicon
Quantum Monte Carlo (QMC) techniques are used to calculate the one-body
density matrix and excitation energies for the valence electrons of bulk
silicon. The one-body density matrix and energies are obtained from a
Slater-Jastrow wave function with a determinant of local density approximation
(LDA) orbitals. The QMC density matrix evaluated in a basis of LDA orbitals is
strongly diagonally dominant. The natural orbitals obtained by diagonalizing
the QMC density matrix resemble the LDA orbitals very closely. Replacing the
determinant of LDA orbitals in the wave function by a determinant of natural
orbitals makes no significant difference to the quality of the wave function's
nodal surface, leaving the diffusion Monte Carlo energy unchanged. The Extended
Koopmans' Theorem for correlated wave functions is used to calculate excitation
energies for silicon, which are in reasonable agreement with the available
experimental data. A diagonal approximation to the theorem, evaluated in the
basis of LDA orbitals, works quite well for both the quasihole and
quasielectron states. We have found that this approximation has an advantageous
scaling with system size, allowing more efficient studies of larger systems.Comment: 13 pages, 4 figures. To appear in Phys. Rev.
Basis Functions for Linear-Scaling First-Principles Calculations
In the framework of a recently reported linear-scaling method for
density-functional-pseudopotential calculations, we investigate the use of
localized basis functions for such work. We propose a basis set in which each
local orbital is represented in terms of an array of `blip functions'' on the
points of a grid. We analyze the relation between blip-function basis sets and
the plane-wave basis used in standard pseudopotential methods, derive criteria
for the approximate equivalence of the two, and describe practical tests of
these criteria. Techniques are presented for using blip-function basis sets in
linear-scaling calculations, and numerical tests of these techniques are
reported for Si crystal using both local and non-local pseudopotentials. We
find rapid convergence of the total energy to the values given by standard
plane-wave calculations as the radius of the linear-scaling localized orbitals
is increased.Comment: revtex file, with two encapsulated postscript figures, uses epsf.sty,
submitted to Phys. Rev.
Core reconstruction in pseudopotential calculations
A new method is presented for obtaining all-electron results from a
pseudopotential calculation. This is achieved by carrying out a localised
calculation in the region of an atomic nucleus using the embedding potential
method of Inglesfield [J.Phys. C {\bf 14}, 3795 (1981)]. In this method the
core region is \emph{reconstructed}, and none of the simplifying approximations
(such as spherical symmetry of the charge density/potential or frozen core
electrons) that previous solutions to this problem have required are made. The
embedding method requires an accurate real space Green function, and an
analysis of the errors introduced in constructing this from a set of numerical
eigenstates is given. Results are presented for an all-electron reconstruction
of bulk aluminium, for both the charge density and the density of states.Comment: 14 pages, 5 figure
Effect of Semicore Orbitals on the Electronic Band Gaps of Si, Ge, and GaAs within the GW Approximation
We study the effect of semicore states on the self-energy corrections and
electronic energy gaps of silicon, germanium and GaAs. Self-energy effects are
computed within the GW approach, and electronic states are expanded in a
plane-wave basis. For these materials, we generate {\it ab initio}
pseudopotentials treating as valence states the outermost two shells of atomic
orbitals, rather than only the outermost valence shell as in traditional
pseudopotential calculations. The resulting direct and indirect energy gaps are
compared with experimental measurements and with previous calculations based on
pseudopotential and ``all-electron'' approaches. Our results show that,
contrary to recent claims, self-energy effects due to semicore states on the
band gaps can be well accounted for in the standard valence-only
pseudopotential formalism.Comment: 6 pages, 3 figures, submitted to Phys. Rev.
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