Quasiparticle properties in a density functional framework

We propose a framework to construct the ground-state energy and density matrix of an N-electron system by solving selfconsistently a set of single-particle equations. The method can be viewed as a non-trivial extension of the Kohn-Sham scheme (which is embedded as a special case). It is based on separating the Green's function into a quasi-particle part and a background part, and expressing only the background part as a functional of the density matrix. The calculated single-particle energies and wave functions have a clear physical interpretation as quasiparticle energies and orbitals.Comment: 12 pages, 1 figure, to be published in Phys. Rev.

Real-space local polynomial basis for solid-state electronic-structure calculations: A finite-element approach

We present an approach to solid-state electronic-structure calculations based on the finite-element method. In this method, the basis functions are strictly local, piecewise polynomials. Because the basis is composed of polynomials, the method is completely general and its convergence can be controlled systematically. Because the basis functions are strictly local in real space, the method allows for variable resolution in real space; produces sparse, structured matrices, enabling the effective use of iterative solution methods; and is well suited to parallel implementation. The method thus combines the significant advantages of both real-space-grid and basis-oriented approaches and so promises to be particularly well suited for large, accurate ab initio calculations. We develop the theory of our approach in detail, discuss advantages and disadvantages, and report initial results, including the first fully three-dimensional electronic band structures calculated by the method.Comment: replacement: single spaced, included figures, added journal referenc

Superconductivity in the two dimensional Hubbard Model.

Quasiparticle bands of the two-dimensional Hubbard model are calculated using the Roth two-pole approximation to the one particle Green's function. Excellent agreement is obtained with recent Monte Carlo calculations, including an anomalous volume of the Fermi surface near half-filling, which can possibly be explained in terms of a breakdown of Fermi liquid theory. The calculated bands are very flat around the (pi,0) points of the Brillouin zone in agreement with photoemission measurements of cuprate superconductors. With doping there is a shift in spectral weight from the upper band to the lower band. The Roth method is extended to deal with superconductivity within a four-pole approximation allowing electron-hole mixing. It is shown that triplet p-wave pairing never occurs. Singlet d_{x^2-y^2}-wave pairing is strongly favoured and optimal doping occurs when the van Hove singularity, corresponding to the flat band part, lies at the Fermi level. Nearest neighbour antiferromagnetic correlations play an important role in flattening the bands near the Fermi level and in favouring superconductivity. However the mechanism for superconductivity is a local one, in contrast to spin fluctuation exchange models. For reasonable values of the hopping parameter the transition temperature T_c is in the range 10-100K. The optimum doping delta_c lies between 0.14 and 0.25, depending on the ratio U/t. The gap equation has a BCS-like form and (2*Delta_{max})/(kT_c) ~ 4.Comment: REVTeX, 35 pages, including 19 PostScript figures numbered 1a to 11. Uses epsf.sty (included). Everything in uuencoded gz-compressed .tar file, (self-unpacking, see header). Submitted to Phys. Rev. B (24-2-95

Development and validation of a dissolution method using HPLC for diclofenac potassium in oral suspension

The present study describes the development and validation of an in vitro dissolution method for evaluation to release diclofenac potassium in oral suspension. The dissolution test was developed and validated according to international guidelines. Parameters like linearity, specificity, precision and accuracy were evaluated, as well as the influence of rotation speed and surfactant concentration on the medium. After selecting the best conditions, the method was validated using apparatus 2 (paddle), 50-rpm rotation speed, 900 mL of water with 0.3% sodium lauryl sulfate (SLS) as dissolution medium at 37.0 ± 0.5°C. Samples were analyzed using the HPLC-UV (PDA) method. The results obtained were satisfactory for the parameters evaluated. The method developed may be useful in routine quality control for pharmaceutical industries that produce oral suspensions containing diclofenac potassium

Development of auditing in Malaysia: Legal, political and historical influences

This work investigates the role and contribution of external auditing as practised in the Malaysian society during the forty year period from independence in 1957 to just before the onset of the Asian Financial Crisis in 1997.It applies the political economic theory introduced by Tinker (1980) and refined by Cooper & Sherer (1984), which focuses on the social relations aspects of professional activity rather than economic forces alone.In a case study format where qualitative data was gathered mainly from primary and secondary source materials, the study found that the function of auditing in the Malaysian society in most cases is devoid of any essence of mission; instead it is created, shaped and transformed by the pressures which give rise to its development over time.The largely insignificant role that it serves is intertwined within the contexts in which it operates

APPROXIMATE NON-EMPIRICAL TIGHT-BINDING BAND STRUCTURE CALCULATIONS WITH APPLICATIONS TO DIAMOND AND SILICON

On s'intéresse à l'approximation des "liaisons fortes" avec une évaluation non empirique des paramètres figurant dans l'hamiltonien. Les termes d'échange pour la bande de valence sont inclus de manière auto-cohérente dans l'approximation du recouvrement différentiel nul. Les résultats pour le diamant sont très proches de ceux d'autres calculs.The tight-binding approximation is considered with a non-empirical evaluation of hamiltonian parameters. Valence band exchange terms are included in the zero differential overlap approximation by means of a self-consistent procedure. Results for diamond are closely similar to other calculations