57 research outputs found
Exact-exchange density-functional calculations for noble-gas solids
The electronic structure of noble-gas solids is calculated within density
functional theory's exact-exchange method (EXX) and compared with the results
from the local-density approximation (LDA). It is shown that the EXX method
does not reproduce the fundamental energy gaps as well as has been reported for
semiconductors. However, the EXX-Kohn-Sham energy gaps for these materials
reproduce about 80 % of the experimental optical gaps. The structural
properties of noble-gas solids are described by the EXX method as poorly as by
the LDA one. This is due to missing Van der Waals interactions in both, LDA and
EXX functionals.Comment: 4 Fig
The band structure of BeTe - a combined experimental and theoretical study
Using angle-resolved synchrotron-radiation photoemission spectroscopy we have
determined the dispersion of the valence bands of BeTe(100) along ,
i.e. the [100] direction. The measurements are analyzed with the aid of a
first-principles calculation of the BeTe bulk band structure as well as of the
photoemission peaks as given by the momentum conserving bulk transitions.
Taking the calculated unoccupied bands as final states of the photoemission
process, we obtain an excellent agreement between experimental and calculated
spectra and a clear interpretation of almost all measured bands. In contrast,
the free electron approximation for the final states fails to describe the BeTe
bulk band structure along properly.Comment: 21 pages plus 4 figure
Exchange-correlation kernels for excited states in solids
The performance of several common approximations for the exchange-correlation
kernel within time-dependent density-functional theory is tested for elementary
excitations in the homogeneous electron gas. Although the adiabatic
local-density approximation gives a reasonably good account of the plasmon
dispersion, systematic errors are pointed out and traced to the neglect of the
wavevector dependence. Kernels optimized for atoms are found to perform poorly
in extended systems due to an incorrect behavior in the long-wavelength limit,
leading to quantitative deviations that significantly exceed the experimental
error bars for the plasmon dispersion in the alkali metals.Comment: 7 pages including 5 figures, RevTe
Ab initio study of the volume dependence of dynamical and thermodynamical properties of silicon
Motivated by the negative thermal expansion observed for silicon between 20 K
and 120 K, we present first an ab initio study of the volume dependence of
interatomic force constants, phonon frequencies of TA(X) and TA(L) modes, and
of the associated mode Gruneisen parameters. The influence of successive
nearest neighbors shells is analysed. Analytical formulas, taking into account
interactions up to second nearest neighbors, are developped for phonon
frequencies of TA(X) and TA(L) modes and the corresponding mode Gruneisen
parameters. We also analyze the volume and pressure dependence of various
thermodynamic properties (specific heat, bulk modulus, thermal expansion), and
point out the effect of the negative mode Gruneisen parameters of the acoustic
branches on these properties. Finally, we present the evolution of the mean
square atomic displacement and of the atomic temperature factor with the
temperature for different volumes, for which the anomalous effects are even
greater.Comment: 24 pages, Revtex 3.0, 11 figures, accepted for publication in Phys.
Rev.
Static coupling effect of a two-degree-of-freedom direct drive induction motor
Two-degree-of-freedom motors are capable of producing linear, rotary, and helical motion, and thus have widespread applications in special industries. In this study, a new concept- static coupling effect is studied in the two-degree-of-freedom direct-drive induction motor (2DoFDDIM). The proposed approach is based on the image method and the three-dimensional (3D) finite-element method. The image method model is established to analyse its reasons and predict the main effects, which are then verified by the proposed 3D finite-element static coupling model and experiments. The induced voltages and currents are produced in the static part and induced torque or force is obtained, even though the static part is not energised. It is concluded that the static coupling effect increases with the supply frequency and is influenced by the stator winding configuration. Thus, the existence of the static coupling effect is confirmed, which must be taken into account in future optimisation and precise control of the 2DoFDDIM
Solving an Avionics Real-Time Scheduling Problem by Advanced IP-Methods
We report on the solution of a real-time scheduling problem that arises in the design of software-based operation control of aircraft. A set of tasks has to be distributed on a minimum number of machines and offsets of the tasks have to be computed. The tasks emit jobs periodically starting at their offset and then need to be executed on the machines without any delay. Also, further constraints in terms of memory usage and redundancy requirements have to be met. Approaches based on standard integer programming formulations fail to solve our real-world instances. By exploiting structural insights of the problem we obtain an IP-formulation and primal heuristics that together solve the real-world instances to optimality and outperform text-book approaches by several orders of magnitude. Our methods lead, for the first time, to an industry strength tool to optimally schedule aircraft sized problems
Phonons and related properties of extended systems from density-functional perturbation theory
This article reviews the current status of lattice-dynamical calculations in
crystals, using density-functional perturbation theory, with emphasis on the
plane-wave pseudo-potential method. Several specialized topics are treated,
including the implementation for metals, the calculation of the response to
macroscopic electric fields and their relevance to long wave-length vibrations
in polar materials, the response to strain deformations, and higher-order
responses. The success of this methodology is demonstrated with a number of
applications existing in the literature.Comment: 52 pages, 14 figures, submitted to Review of Modern Physic
Implementation of an all-electron GW approximation based on the PAW method without plasmon pole approximation: application to Si, SiC, AlAs, InAs, NaH and KH
A new implementation of the GW approximation (GWA) based on the all-electron
Projector-Augmented-Wave method (PAW) is presented, where the screened Coulomb
interaction is computed within the Random Phase Approximation (RPA) instead of
the plasmon-pole model. Two different ways of computing the self-energy are
reported. The method is used successfully to determine the quasiparticle
energies of six semiconducting or insulating materials: Si, SiC, AlAs, InAs,
NaH and KH. To illustrate the novelty of the method the real and imaginary part
of the frequency-dependent self-energy together with the spectral function of
silicon are computed. Finally, the GWA results are compared with other
calculations, highlighting that all-electron GWA results can differ markedly
from those based on pseudopotential approaches.Comment: 11pages,3figures, submitted to PR
Extreme phenotypic heterogeneity in non-expansion spinocerebellar ataxias
Although the best-known spinocerebellar ataxias (SCAs) are triplet repeat diseases, many SCAs are not caused by repeat expansions. The rarity of individual non-expansion SCAs, however, has made it difficult to discern genotype-phenotype correlations. We therefore screened individuals who had been found to bear variants in a non-expansion SCA-associated gene through genetic testing, and after we eliminated genetic groups that had fewer than 30 subjects, there were 756 subjects bearing single-nucleotide variants or deletions in one of seven genes: CACNA1A (239 subjects), PRKCG (175), AFG3L2 (101), ITPR1 (91), STUB1 (77), SPTBN2 (39), or KCNC3 (34). We compared age at onset, disease features, and progression by gene and variant. There were no features that reliably distinguished one of these SCAs from another, and several genes—CACNA1A, ITPR1, SPTBN2, and KCNC3—were associated with both adult-onset and infantile-onset forms of disease, which also differed in presentation. Nevertheless, progression was overall very slow, and STUB1-associated disease was the fastest. Several variants in CACNA1A showed particularly wide ranges in age at onset: one variant produced anything from infantile developmental delay to ataxia onset at 64 years of age within the same family. For CACNA1A, ITPR1, and SPTBN2, the type of variant and charge change on the protein greatly affected the phenotype, defying pathogenicity prediction algorithms. Even with next-generation sequencing, accurate diagnosis requires dialogue between the clinician and the geneticist. Neurological Motor Disorder
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