Density Functional Theory at the generalized-gradient approximation level coupled with large unit cell method is used to simulate the electronic structure of (II-VI) zinc-blende cadmium sulfide nanocrystals that have dimensions 2-2.5 nm. The calculated properties include lattice constant, conduction and valence bands width, energy of the highest occupied orbital, energy of the lowest unoccupied orbital, energy gap, density of states etc. Results show that lattice constant and energy gap converge to definite values. However, highest occupied orbital, lowest unoccupied orbital fluctuates indefinitely depending on the shape of the nanocrystal.

This paper presents new modification of HPM to solve system of 3 rd order PDEs with initial condition, for finding suitable accurate solutions in a wider domain.

       In this work, the fractional damped Burger's equation (FDBE) formula    = 0,

       In this work, the fractional damped Burger's equation (FDBE) formula    = 0,

In this paper , an efficient new procedure is proposed to modify third –order iterative method obtained by Rostom and Fuad [Saeed. R. K. and Khthr. F.W. New third –order iterative method for solving nonlinear equations. J. Appl. Sci .7(2011): 916-921] , using three steps based on Newton equation , finite difference method and linear interpolation. Analysis of convergence is given to show the efficiency and the performance of the new method for solving nonlinear equations. The efficiency of the new method is demonstrated by numerical examples.

This paper focuses on developing a self-starting numerical approach that can be used for direct integration of higher-order initial value problems of Ordinary Differential Equations. The method is derived from power series approximation with the resulting equations discretized at the selected grid and off-grid points. The method is applied in a block-by-block approach as a numerical integrator of higher-order initial value problems. The basic properties of the block method are investigated to authenticate its performance and then implemented with some tested experiments to validate the accuracy and convergence of the method.