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yWe develop a semi-empirical many-body interatomic potential suitable for large scale molecular dynamics simulations of magnetic a-iron. The functional form of the embedding part of the potential is derived using a combination of the Stoner and the Ginzbur ...
In a molecular semiconductor, a charged molecule experiences a lattice relaxation which reorganizes it into a cation or an anion-radical. This species is not, in general, a polaron. By using calculations of the geometry and the electronic structure both ab ...
The surface and bulk structure of various poly-(lactic acid) (PLA) films were examined by vibrational sum frequency generation (VSFG). In contrast to linear infrared spectroscopy, the VSFG spectra show significantly different characteristics in the CH stre ...
We model the parametric photoluminescence process of laterally confined polaritons in a mesa structure, patterned on a semiconductor microcavity. Parametric processes are described within the lowest order in the polariton-polariton interaction. We show how ...
The spatial and time-reversal symmetries of excitons in quantum wires are discussed, including possible use in numerical computation. Particular attention is paid to the important case of a single symmetry plane (group C-s). Even in such a low symmetry cas ...
The role of the confinement potential symmetry on the electronic and optical properties of quantum mires is systematically studied. In a wide class of quantum mires with mirror symmetry we evidence a new set of optical transitions resulting both from band ...
We report on an exhaustive investigation of the dynamical dimer-dimer correlations in imaginary time for the quantum dimer model on the triangular lattice using the Green’s function Monte Carlo method. We show in particular that soft modes develop upon red ...
A new method for space-group determination is described. It is based on a symmetry analysis of the structure-factor phases resulting from a structure solution in space group P1. The output of the symmetry analysis is a list of all symmetry operations compa ...
Integral Equation (IE) formulation solved by Method of Moments may be used efficiently to address the problem of quasi-waveguide structures, i.e. structures consisting of a main waveguide with a constant cross section that may bear an arbitrary number of p ...
The increasing use of contrast agents in magnetic resonance imaging (MRI) for medical diagnosis is due to the ability, called relaxivity, of these paramagnetic compounds to accelerate the relaxation of the surrounding water proton spins. A new classical fo ...