in this study we investigate the effect of atoms such as b, n, ge and sn on the optical and the electrical properties of capped (5, 0) zigzag carbon nanotube, using dft calculation method. these elements were attached to the one end of the carbon nanotube. we considered four different structure designs as possible candidates for a p-n junction device. the electrical properties of these structur...

Usually models for quantum computations deal with unitary gates on pure states. In this paper we generalize the usual model. We consider a model of quantum computations in which the state is an operator of density matrix and the gates are quantum operations, not necessarily unitary. A mixed state (operator of density matrix) of n two-level quantum systems is considered as an element of 4n-dimen...

Abstract We establish a classical heuristic algorithm for exactly computing quantum probability amplitudes. Our is based on mapping output amplitudes of circuits to evaluations the Tutte polynomial graphic matroids. The evaluates recursively using deletion–contraction property while attempting exploit structural properties matroid. consider several variations our and present experimental result...

Density functional theory (DFT) calculations are performed to find the structural parameters of orthorhombic polyethylene crystal. Computations are carried using Plain wave self-consistent field method implemented in the PWscf software and various pseudo-potentials are used. The calculated values of geometrical parameters are in good agreement with reported values, but the cohesive energy show ...

first principles calculations were carried out for investigation the novel 7-hydroxycoumarinyl gallates derivatives in gas and liquid phases using density functional theory (dft) method. computational chemistry simulations were carried out to compare calculated quantum chemical parameters for gallates derivatives. all calculations were performed using dmol3 code which is based on dft. the doubl...

While it is straightforward to simulate a very general class of random processes space-efficiently by non-unitary quantum computations (e.g., quantum computations that allow intermediate measurements to occur), it is not currently known to what extent restricting quantum computations to be unitary affects the space required for such simulations. This paper presents a method by which a limited c...

DFT computations of various possible reaction pathways in asymmetric hydrogenation of methyl (Z-α)acetylaminocinnamate catalysed by Rh-TangPHOS complex revealed the clear preference of the dihydride pathway. This conclusion was explicitly confirmed by the structure of the monohydride intermediate intercepted in the low temperature NMR hydrogenation experiments. DFT analysis of the origin of ena...