An evaluation of the radial part of numerical integration commonly used in DFT

Recently, Gill and Chien introduced a new radial quadrature for multiexponential integrands (MultiExp grid) to deal with the radial part of the numerical integration. In this article, the MultiExp grid is studied and used to integrate the charge density. The MultiExp grid, along with an optimal pruning scheme, performed very well both in terms of accuracy and efficiency compared to other radial mappings commonly used in Density Functional Theory.     

A low-temperature electron diffraction study of structural disorder and its relationship to the Kondo effect in ThAsSe

A low-temperature electron diffraction study has been carried out on ThAsSe to search for evidence of structural disorder associated with the low-temperature non-magnetic Kondo effect. A highly structured and extremely complex characteristic diffuse intensity distribution has been observed at low temperature and interpreted in terms of a gradual charge density wave type phase transition upon lowering of temperature involving disordered As-As dimerization within (001) planes. Plausible models of the proposed As-As dimerization have been obtained using a group theoretical approach.     

Microstructure of Nickel Aluminides Formed in Situ in Aluminium Matrix Composites

Nickel aluminides formed in situ in aluminium matrix composites due to the interaction between nickel powder and the matrix were examined. The composite materials were obtained from mixtures of nickel powder and aluminium powder by hot pressing in vacuum in the temperature range of 500–640°C. Depending on hot pressing parameters, the morphology of nickel aluminide particles was layered or homogenous, and their size for the same precursor powder was growing as the pressing temperature increased. XRD, SEM, TEM and EDS characterization methods were used for the microstructure investigation.     

Ligand-ligand redox interaction through some metal-cluster units

The ligand-ligand redox interaction separated by di-, tri-, and hexanuclear cluster units is discussed in terms of the splitting of the redox waves (DeltaE(L)) and the comproportionation constants (Kcom(L)) of the ligand-based mixed valence state. Although two redox-active monodentate ligands in the mononuclear ruthenium(II) complexes (either cis or trans configurations) do not show appreciable splitting in their reduction waves, interestingly those separated by giant triruthenium and hexarhenium cluster units clearly show splitting. The molecular orbital considerations in the literature suggest that these units possess some pi-type molecular orbitals composed of metal dpi and possibly ligand ppi orbitals. Absence of the redox interactions in oxo-bridged diruthenium(II) and oxo-centered trirhodium(III) complexes where such pi molecular orbitals (including an antibonding one) are fully occupied, indicates the importance of empty pi* orbitals for the ligand redox communication.     

Non-dual fuzzy connections

The lack of double negation and de Morgan properties makes fuzzy logic unsymmetrical. This is the reason why fuzzy versions of notions like closure operator or Galois connection deserve attention for both antiotone and isotone cases, these two cases not being dual. This paper offers them attention, comming to the following conclusions: – some kind of hardly describable local preduality still makes possible important parallel results; – interesting new concepts besides antitone and isotone ones (like, for instance, conjugated pair), that were classically reducible to the first, gain independency in fuzzy setting.     

The dual spectral set conjecture

Suppose that where are real numbers such that and The union is not assumed to be disjoint. It is shown that the translates , , tile the real line for some bounded measurable set if and only if the exponentials , , form an orthogonal basis for some bounded measurable set

     

Infimum Properties Differ in the Weak Truth-table Degrees and the Turing Degrees

Abstract We prove that there are non-recursive r.e. sets A and C with A < _T C such that for every set . Both authors are supported by “863” and the National Science Foundation of China     

Calculation of the Electron Efficiency for a Two-Cavity Gyroklystron Amplifier by Using a Self-Consistent Code

The beam-wave interaction in a Ka-band, two-cavity fundamental gyroklystron amplifier is studied by using a self-consistent nonlinear simulation code. The electron efficiency for this gyroklystron amplifier is calculated, and the effect of various parameters, such as beam voltage, beam current, electron guiding center radius, velocity pitch ratio and drift tube length on the electron efficiency is discussed in detail.     

Fast topological analysis of 2D and 3D grids of data: application to the atoms in molecule (AIM) and the electron localization function (ELF)

The topological analysis of grids of data is used for determination of surfaces or volumes around maxima. The volumes are then related to chemical information such as atoms or bonds, and can be used for integration of local properties such as electronic population. The problem of global connectivity is reversed into the question of local connectivity yielding a linear scaling partition algorithm. Two packages are developed for a very fast analysis and partition of 2D or 3D grids of data, applications being made to C2H2, C2H4, C6H6, H2CO, and H2CS molecules using the Atoms in Molecule (AIM) or Electron Localization Function (ELF).     

Smith-Purcell Radiation in the Sub-mm Wavelength Region

Spontaneous Smith-Purcell radiation at wavelengths of 100 and 220m has been observed. The angles of observation were 17° and 28° and the electron beam energies 1.9 and 1.56MeV, respectively. The radiated power was about 320nW at 17° and 92nW at 28°. These values are in reasonable agreement with what is theoretically expected if the emission process is due to the acceleration of image charges induced on the grating surface by the electrons of the beam.