SYNTHESIS AND CHARACTERIZATION OF CROSS-LINKED 2ND-ORDER NONLINEAR-OPTICAL POLYMER

The present paper reports the synthesis of glycidyl monoether of 4-[(p-nitrophenyl) azo] phenol (GMNA) and crosslinking reaction of GMNA with hexamethylene diisocyanate biuret (HDIB). The Tg of crosslinked polymer was investigated by DSC. The orientation and stability of the poled and crosslinked polymer film were studied by UV-Vis spectra and Maker fringe method.

Accurate localized resolution of identity approach for linear-scaling hybrid density functionals and for many-body perturbation theory

© 2015 IOP Publishing Ltd and Deutsche Physikalische Gesellschaft.A key component in calculations of exchange and correlation energies is the Coulomb operator, which requires the evaluation of two-electron integrals. For localized basis sets, these four-center integrals are most efficiently evaluated with the resolution of identity (RI) technique, which expands basis-function products in an auxiliary basis. In this work we show the practical applicability of a localized RI-variant ('RI-LVL'), which expands products of basis functions only in the subset of those auxiliary basis functions which are located at the same atoms as the basis functions. We demonstrate the accuracy of RI-LVL for Hartree-Fock calculations, for the PBE0 hybrid density functional, as well as for RPA and MP2 perturbation theory. Molecular test sets used include the S22 set of weakly interacting molecules, the G3 test set, as well as the G2-1 and BH76 test sets, and heavy elements including titanium dioxide, copper and gold clusters. Our RI-LVL implementation paves the way for linear-scaling RI-based hybrid functional calculations for large systems and for all-electron many-body perturbation theory with significantly reduced computational and memory cost.

Design and test of a bit parallel 2nd order IIR filter structure

Test procedures for a pipelined bit-parallel IIR filter chip which maximally exploit its regularity are described. It is shown that small modifications to the basic architecture result in significant reductions in the number of test patterns required to test such chips. The methods used allow 100% fault coverage to be achieved using less than 1000 test vectors for a chip which has 12 bit data and coefficients.

Electronic properties of interfaces and defects from many-body perturbation theory: Recent developments and applications

We review some recent developments in many body perturbation theory (MBPT) calculations that have enabled the study of interfaces and defects. Starting from the theoretical basis of MBPT, Hedin's equations are presented, leading to the CW and CWI' approximations. We introduce the perturbative approach, that is the one most commonly used for obtaining quasiparticle (QP) energies. The practical strategy presented for dealing with the frequency dependence of the self energy operator is based on either plasmon-pole models (PPM) or the contour deformation technique, with the latter being more accurate. We also discuss the extrapolar method for reducing the number of unoccupied states which need to be included explicity in the calculations. The use of the PAW method in the framework of MBPT is also described. Finally, results which have been obtained using, MBPT for band offsets a interfaces and for defects presented, with companies on the main difficulties and cancels.

Schematic representation of the QP corrections (marked with ) to the band edges (E and E-v) and a defect level (F) for a Si/SiO2 interface (Si and O atoms are represented in blue and red, respectively, in the ball and stick model) with an oxygen vacancy leading to a Si-Si bond (the Si atoms involved in this bond are colored light blue).

Electronic properties of zircon and hafnon from many-body perturbation theory

The electronic properties of zircon and hafnon, two wide-gap high-kappa materials, are investigated using many-body perturbation theory (MBPT) combined with the Wannier interpolation technique. For both materials, the calculated band structures differ from those obtained within density-functional theory and MBPT by (i) a slight displacement of the highest valence-band maximum from the Gamma point and (ii) an opening of the indirect band gap to 7.6 and 8.0 eV for zircon and hafnon, respectively. The introduction of vertex corrections in the many-body self-energy does not modify the results except for a global rigid shift of the many-body corrections.

Density functionals from many-body perturbation theory: The band gap for semiconductors and insulators

Theoretically the Kohn-Sham band gap differs from the exact quasiparticle energy gap by the derivative discontinuity of the exchange-correlation functional. In practice for semiconductors and insulators the band gap calculated within any local or semilocal density approximations underestimates severely the experimental energy gap. On the other hand, calculations with an "exact" exchange potential derived from many-body perturbation theory via the optimized effective potential suggest that improving the exchange-correlation potential approximation can yield a reasonable agreement between the Kohn-Sham band gap and the experimental gap. The results in this work show that this is not the case. In fact, we add to the exact exchange the correlation that corresponds to the dynamical (random phase approximation) screening in the GW approximation. This accurate exchange-correlation potential provides band structures similar to the local density approximation with the corresponding derivative discontinuity that contributes 30%-50% to the energy gap. Our self-consistent results confirm substantially the results for Si and other semiconductors obtained perturbatively [R. W. Godby , Phys. Rev. B 36, 6497 (1987)] and extend the conclusion to LiF and Ar, a wide-gap insulator and a noble-gas solid. (c) 2006 American Institute of Physics.

El mètode APT (Auto Adjusting Perturbation Theory) de diagonalització de matrius

Es presenta un nou algorisme per a la diagonalització de matrius amb diagonal dominant. Es mostra la seva eficàcia en el tractament de matrius no simètriques, amb elements definits sobre el cos complex i, fins i tot, de grans dimensions. Es posa de manifest la senzillesa del mètode així com la facilitat d'implementació en forma de codi de programació. Es comenten els seus avantatges i característiques limitants, així com algunes de les millores que es poden implementar. Finalment, es mostren alguns exemples numèrics

Vibrational perturbation theory

Expressions are derived for the Jacobian of the coriolis ζ interaction constants and the centrifugal stretching constants (DJ, DJK, etc.) with respect to the force constants in a vibrating-rotating molecule.

An order-based theory of morality

The thesis argues that morality has a non-religious basis in the human need for order. Our need for order explains why we are the moral beings that we are. It also explains the kind of morality that people variously advocate and practice.

Zel'dovich's method of perturbation theory in quantum mechanics

Many years ago Zel'dovich showed how the Lagrange condition in the theory of differential equations can be utilized in the perturbation theory of quantum mechanics. Zel'dovich's method enables us to circumvent the summation over intermediate states. As compared with other similar methods, in particular the logarithmic perturbation expansion method, we emphasize that this relatively unknown method of Zel'dovich has a remarkable advantage in dealing with excited stares. That is, the ground and excited states can all be treated in the same way. The nodes of the unperturbed wavefunction do not give rise to any complication.

Second order gauge theory

A gauge theory of second order in the derivatives of the auxiliary field is constructed following Utiyama's program. A novel field strength G = partial derivative F + fAF arises besides the one of the first order treatment, F = partial derivative A - partial derivative A + fAA. The associated conserved current is obtained. It has a new feature: topological terms are determined from local invariance requirements. Podolsky Generalized Eletrodynamics is derived as a particular case in which the Lagrangian of the gauge field is L-P alpha G(2). In this application the photon mass is estimated. The SU(N) infrared regime is analysed by means of Alekseev-Arbuzov-Baikov's Lagrangian. (c) 2006 Elsevier B.V. All rights reserved.

The role of the Roper in chiral perturbation theory

We include the Roper excitation of the nucleon in a version of heavy-baryon chiral perturbation theory recently developed for energies around the delta resonance. We find significant improvement in the P(11) channel. (C) 2011 Elsevier B.V. All rights reserved.

LARGE-ORDER PERTURBATION EXPANSIONS FOR THE CHARGED HARMONIC-OSCILLATOR

The charged oscillator, defined by the Hamiltonian H = -d2/dr2+ r2 + lambda/r in the domain [0, infinity], is a particular case of the family of spiked oscillators, which does not behave as a supersingular Hamiltonian. This problem is analysed around the three regions lambda --> infinity, lambda --> 0 and lambda --> -infinity by using Rayleigh-Ritz large-order perturbative expansions. A path is found to connect the large lambda regions with the small lambda region by means of the renormalization of the series expansions in lambda. Finally, the Riccati-Pade method is used to construct an implicit expansion around lambda --> 0 which extends to very large values of Absolute value of lambda.