Analysis of the Heyd-Scuseria-Ernzerhof density functional parameter space

The Heyd-Scuseria-Ernzerhof (HSE) density functionals are popular for their ability to improve upon the accuracy of standard semilocal functionals such as Perdew-Burke-Ernzerhof (PBE), particularly for semiconductor band gaps. They also have a reduced computational cost compared to hybrid functionals, which results from the restriction of Fock exchange calculations to small inter-electron separations. These functionals are defined by an overall fraction of Fock exchange and a length scale for exchange screening. We systematically examine this two-parameter space to assess the performance of hybrid screened exchange (sX) functionals and to determine a balance between improving accuracy and reducing the screening length, which can further reduce computational costs. Three parameter choices emerge as useful: "sX-PBE" is an approximation to the sX-LDA screened exchange density functionals based on the local density approximation (LDA); "HSE12" minimizes the overall error over all tests performed; and "HSE12s" is a range-minimized functional that matches the overall accuracy of the existing HSE06 parameterization but reduces the Fock exchange length scale by half. Analysis of the error trends over parameter space produces useful guidance for future improvement of density functionals.     

First-principles study of structural,electronic,and optical properties of cubic InAs_xN_yP_(1-x-y) triangular quaternary alloys

In this paper, we investigated the structural, electronic and optical properties of InAs, InN and InP binary compounds and their related ternary and quaternary alloys by using the full potential linearized augmented plane wave(FP-LAPW)method based on density functional theory(DFT). The total energies, the lattice parameters, and the bulk modulus and its first pressure derivative were calculated using different exchange correlation approximations. The local density approach(LDA) and Tran–Blaha modified Becke–Johnson(TB-m BJ) approximations were used to calculate the band structure.Nonlinear variations of the lattice parameters, the bulk modulus and the band gap with compositions x and y are found.Furthermore, the optical properties and the dielectric function, refractive index and loss energy were computed. Our results are in good agreement with the validated experimental and theoretical data found in the literature.     

Relaxation- and decoherence-free subspaces in networks of weakly and strongly coupled resonators

We consider a network of interacting resonators and analyze the physical ingredients that enable the emergence of relaxation-free and decoherence-free subspaces. We investigate two different situations: (i) when the whole network interacts with a common reservoir and (ii) when each resonator, strongly coupled to each other, interacts with its own reservoir. Our main result is that both subspaces are generated when all the resonators couple with the same group of reservoir modes, thus building up a correlation (among these modes), which has the potential to shield particular network states against relaxation and/or decoherence.     

Electric impedance study of elastic alternating propylene-carbon monoxide copolymer (PCO-200)

The electrical properties of elastic alternating propylene-carbon monoxide copolymer (PCO-200) were investigated using the impedance spectroscopy technique. The results revealed a phase transition at about 70 °C where the material transforms from its insulating phase of conductivity in the order of 6×10⁻⁹ to about 9×10⁻⁵ (Ω m)⁻¹, The second phase is characterized by temperature dependent electrical relaxation phenomena. The plot of the complex electric modulus and the complex impedance yields semicircles in the temperature range 70 up to 110 °C and a decreasing radius with increasing temperature. The activation energy was found to be in the order of 0.8 eV.     

Abstract capacitary estimates and the completeness and separability of certain classes of non-locally convex topological vector spaces

We are concerned with establishing completeness and separability criteria for large classes of topological vector spaces which are typically non-locally convex, including Lebesgue-like spaces, Lorentz spaces, Orlicz spaces, mixed-normed spaces, tent spaces, and discrete Triebel–Lizorkin and Besov spaces. For vector spaces of measurable functions we also derive pointwise convergence results. Our approach relies on abstract capacitary estimates and works in certain cases of interest even in the absence of a background measure space and/or of a vector space structure.     

Some Results on b-AM-Compact Operators

We characterize Banach lattices for which the class of order weakly compact operators (resp. b-weakly compact operators) between Banach lattices coincide with that of b-AM-compact operators.     

Capillary zone electrophoresis of biological substances with surface-modified fused silica capillaries with switchable electroosmotic flow

A surface modification has been developed which yields fused silica capillaries with switchable electroosmotic flow (anodal/cathodal). The capillary surface is a composite material consisting of unreacted silanol groups, a layer of positively charged quaternary ammonium functions, and a hydrophilic layer of long polyether chains. Because of the presence of positively and negatively charged groups, the net charge of the capillary surface can be varied from positive to negative by changing the pH of the running electrolyte, thus enabling manipulation of the magnitude and direction of the electroosmotic flow. The long polyether chains were effective in shielding biomacromolecules from the charged inner surface of the capillary, thus minimizing electrostatic interaction of the solutes with both unreacted silanols and the quaternary ammonium groups which had been introduced. As a consequence, high separation efficiencies were achieved with proteins, nucleotides, and a series of acidic oligosaccharides.