3,096 research outputs found

    Density matrix based time-dependent density functional theory and the solution of its linear response in real time domain

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    A density matrix based time-dependent density functional theory is extended in the present work. Chebyshev expansion is introduced to propagate the linear response of the reduced single-electron density matrix upon the application of a time-domain δ -type external potential. The Chebyshev expansion method is more efficient and accurate than the previous fourth-order Runge-Kutta method and removes a numerical divergence problem. The discrete Fourier transformation and filter diagonalization of the first-order dipole moment are implemented to determine the excited state energies. It is found that the filter diagonalization leads to highly accurate values for the excited state energies. Finally, the density matrix based time-dependent density functional is generalized to calculate the energies of singlet-triplet excitations. © 2007 American Institute of Physics.published_or_final_versio

    Randomised controlled study of treatment for mild and moderate sleep apnoea

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    Health Services Research Fund & Health Care and Promotion Fund: Research Dissemination Reports (Series 6)published_or_final_versio

    The Growth Of Highly Doped p-GaN On Sapphire By RF Plasma-Assisted Molecular Beam Epitaxy.

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    In this paper, we present the study of the electrical, structural and optical properties of p-type GaN grown on sapphire by RF plasma-assisted molecular beam epitaxy (RF-MBE)

    Effects Of Thermal Annealing Of Pt Schottky Contacts On n-GaN.

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    In this paper, the Schottky behavior of Pt contact on n- GaN grown by RF-plasma assisted molecular beam epitaxy was investigated under different annealing temperatures
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