5 resultados para ansatz

em QUB Research Portal - Research Directory and Institutional Repository for Queen's University Belfast


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The compression of a finite extent Gaussian laser pulse in collisional plasma is investigated. An analytical model is employed to describe the spatiotemporal evolution of a laser pulse propagating through the plasma medium. The pulse geometry is modeled via an appropriate ansatz which takes into account both beam radius (in space) and pulse width (in time). Compression and self-focusing are taken into account via appropriated group velocity dispersion and nonlinearity terms. The competition among the collisional nonlinearity in the plasma and the effect of divergence due to diffraction is pointed out and investigated numerically. Our results suggest that laser pulse compression and intensity localization is enhanced by plasma collisionality. In specific, a pulse width compression by an order of magnitude approximately is observed, for typical collisional laser plasma parameters, along with a significant increase in the intensity.

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The standard local density approximation and generalized gradient approximations fail to properly describe the dissociation of an electron pair bond, yielding large errors (on the order of 50 kcal/mol) at long bond distances. To remedy this failure, a self-consistent Kohn-Sham (KS) method is proposed with the exchange-correlation (xc) energy and potential depending on both occupied and virtual KS orbitals. The xc energy functional of Buijse and Baerends [Mol. Phys. 100, 401 (2002); Phys. Rev. Lett. 87, 133004 (2001)] is employed, which, based on an ansatz for the xc-hole amplitude, is able to reproduce the important dynamical and nondynamical effects of Coulomb correlation through the efficient use of virtual orbitals. Self-consistent calculations require the corresponding xc potential to be obtained, to which end the optimized effective potential (OEP) method is used within the common energy denominator approximation for the static orbital Green's function. The problem of the asymptotic divergence of the xc potential of the OEP when a finite number of virtual orbitals is used is addressed. The self-consistent calculations reproduce very well the entire H-2 potential curve, describing correctly the gradual buildup of strong left-right correlation in stretched H-2. (C) 2003 American Institute of Physics.