2,067 research outputs found
GW quasi-particle spectra from occupied states only
We introduce a method that allows for the calculation of quasi-particle
spectra in the GW approximation, yet avoiding any explicit reference to empty
one-electron states. This is achieved by expressing the irreducible
polarizability operator and the self-energy operator through a set of linear
response equations, which are solved using a Lanczos-chain algorithm. We first
validate our approach by calculating the vertical ionization energies of the
benzene molecule and then show its potential by addressing the spectrum of a
large molecule such as free-base tetraphenylporphyrin.Comment: 4 pages, 3 figure
Quadratic response theory for spin-orbit coupling in semiconductor heterostructures
This paper examines the properties of the self-energy operator in
lattice-matched semiconductor heterostructures, focusing on nonanalytic
behavior at small values of the crystal momentum, which gives rise to
long-range Coulomb potentials. A nonlinear response theory is developed for
nonlocal spin-dependent perturbing potentials. The ionic pseudopotential of the
heterostructure is treated as a perturbation of a bulk reference crystal, and
the self-energy is derived to second order in the perturbation. If spin-orbit
coupling is neglected outside the atomic cores, the problem can be analyzed as
if the perturbation were a local spin scalar, since the nonlocal spin-dependent
part of the pseudopotential merely renormalizes the results obtained from a
local perturbation. The spin-dependent terms in the self-energy therefore fall
into two classes: short-range potentials that are analytic in momentum space,
and long-range nonanalytic terms that arise from the screened Coulomb potential
multiplied by a spin-dependent vertex function. For an insulator at zero
temperature, it is shown that the electronic charge induced by a given
perturbation is exactly linearly proportional to the charge of the perturbing
potential. These results are used in a subsequent paper to develop a
first-principles effective-mass theory with generalized Rashba spin-orbit
coupling.Comment: 20 pages, no figures, RevTeX4; v2: final published versio
Dynamical-charge neutrality at a crystal surface
For both molecules and periodic solids, the ionic dynamical charge tensors
which govern the infrared activity are known to obey a dynamical neutrality
condition. This condition enforces their sum to vanish (over the whole finite
system, or over the crystal cell, respectively). We extend this sum rule to the
non trivial case of the surface of a semiinfinite solid and show that, in the
case of a polar surface of an insulator, the surface ions cannot have the same
dynamical charges as in the bulk. The sum rule is demonstrated through
calculations for the Si-terminated SiC(001) surface.Comment: 4 pages, latex file, 1 postscript figure automatically include
Medium polarization isotopic effects on nuclear binding energies
There exist several effective interactions whose parameters are fitted to
force mean field predictions to reproduce experimental findings of finite
nuclei and calculated properties of infinite nuclear matter. Exploiting this
tecnique one can give a good description of nuclear binding energies. We
present evidence that further progress can be made by taking into account
medium polarization effects associated with surface and pairing vibrations.Comment: 7 pages, 5 figure
Electron-phonon interaction in the solid form of the smallest fullerene C
The electron-phonon coupling of a theoretically devised carbon phase made by
assembling the smallest fullerenes C is calculated from first
principles. The structure consists of C cages in an {\it fcc} lattice
interlinked by two bridging carbon atoms in the interstitial tetrahedral sites
({\it fcc}-C). The crystal is insulating but can be made metallic by
doping with interstitial alkali atoms. In the compound NaC the
calculated coupling constant is 0.28 eV, a value much larger
than in C, as expected from the larger curvature of C. On the
basis of the McMillan's formula, the calculated =1.12 and a
assumed in the range 0.3-0.1 a superconducting T in the range 15-55 K is
predicted.Comment: 7 page
First-principles calculation of the thermal properties of silver
The thermal properties of silver are calculated within the quasi-harmonic
approximation, by using phonon dispersions from density-functional perturbation
theory, and the pseudopotential plane-wave method. The resulting free energy
provides predictions for the temperature dependence of various quantities such
as the equilibrium lattice parameter, the bulk modulus, and the heat capacity.
Our results for the thermal properties are in good agreement with available
experimental data in a wide range of temperatures. As a by-product, we
calculate phonon frequency and Grueneisen parameter dispersion curves which are
also in good agreement with experiment.Comment: 9 pages, 8 figures, submitted to Phys. Rev. B April 30, 1998). Other
related publications can be found at
http://www.rz-berlin.mpg.de/th/paper.htm
Order-N Density-Matrix Electronic-Structure Method for General Potentials
A new order-N method for calculating the electronic structure of general
(non-tight-binding) potentials is presented. The method uses a combination of
the ``purification''-based approaches used by Li, Nunes and Vanderbilt, and
Daw, and a representation of the density matrix based on ``travelling basis
orbitals''. The method is applied to several one-dimensional examples,
including the free electron gas, the ``Morse'' bound-state potential, a
discontinuous potential that mimics an interface, and an oscillatory potential
that mimics a semiconductor. The method is found to contain Friedel
oscillations, quantization of charge in bound states, and band gap formation.
Quantitatively accurate agreement with exact results is found in most cases.
Possible advantages with regard to treating electron-electron interactions and
arbitrary boundary conditions are discussed.Comment: 13 pages, REVTEX, 7 postscript figures (not quite perfect
First-principles envelope-function theory for lattice-matched semiconductor heterostructures
In this paper a multi-band envelope-function Hamiltonian for lattice-matched
semiconductor heterostructures is derived from first-principles norm-conserving
pseudopotentials. The theory is applicable to isovalent or heterovalent
heterostructures with macroscopically neutral interfaces and no spontaneous
bulk polarization. The key assumption -- proved in earlier numerical studies --
is that the heterostructure can be treated as a weak perturbation with respect
to some periodic reference crystal, with the nonlinear response small in
comparison to the linear response. Quadratic response theory is then used in
conjunction with k.p perturbation theory to develop a multi-band effective-mass
Hamiltonian (for slowly varying envelope functions) in which all interface
band-mixing effects are determined by the linear response. To within terms of
the same order as the position dependence of the effective mass, the quadratic
response contributes only a bulk band offset term and an interface dipole term,
both of which are diagonal in the effective-mass Hamiltonian. Long-range
multipole Coulomb fields arise in quantum wires or dots, but have no
qualitative effect in two-dimensional systems beyond a dipole contribution to
the band offsets.Comment: 25 pages, no figures, RevTeX4; v3: final published versio
The Digital Underworld: Combating Crime on the Dark Web in the Modern Era
The Digital Underworld: Combating Crime on the Dark Web in the Modern Er
Prediction failure blocks the use of local semantic context
Before accumulation of recent experimental evidence, prediction was thought to
be too prone to failure and thus too costly for language comprehension. Although
prediction is now widely assumed, questions about the costs of prediction failure
and recovery still remain. An event-related potentials study using highly
constraining Italian sentence contexts addressed these questions. It manipulated
how predictive local contexts were for target nouns after cueing comprehenders
to the status of global sentential predictions with article gender congruence.
Predictive local contexts reduced target noun N400 amplitude when the
preceding article’s gender was congruent with global predictions, but not when
gender was incongruent. This suggests that prediction failure impeded the
facilitative use of local context for target nouns. Predictive local contexts
following gender incongruence also elicited a broader late frontal positivity on
target nouns, suggesting further recovery difficulties. Prediction failures,
therefore, are not cost-free, and recovery from these failures requires further
consideratio
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