{High|Higher} harmonic spectra for H2 are simulated by solving the time-dependent Kohn-Sham equation {in the|within the|inside the} presence of a {strong|powerful|robust|sturdy} laser field, {using|utilizing|making use of|employing|working with|applying} an atom-centered Gaussian representation {of the|from the|in the|on the|with the|of your} orbitals {and a|along with a|as well as a|plus a|and also a|in addition to a} {complex|complicated} absorbing {potential|possible|prospective} to mitigate artifacts {associated with|related to|connected with|linked to} the finite extent {of the|from the|in the|on the|with the|of your} basis functions, {such as|like|including|for example|for instance|which include} spurious reflection {of the|from the|in the|on the|with the|of your} outgoing electronic wave packet. Interference {between|in between|among|amongst|involving} the outgoing and reflected waves manifestsin the Fourier transform {of the|from the|in the|on the|with the|of your} time-dependent dipole moment function and {leads to|results in} peak broadening {in the|within the|inside the} {high|higher} harmonic spectrum {as well as|in addition to|along with|and also|together with|and} the {appearance|look} of spurious peaks at energies {well|nicely|effectively|properly} above the cutoff energyat which the harmonic progression is {expected|anticipated} terminate.We demonstrate that well-resolved spectra {can be|may be|could be|might be|is often|is usually} obtained {through|via|by means of|by way of} {the use of|the usage of} an atom-centered absorbing {potential|possible|prospective}. As {compared to|in comparison to|in comparison with|when compared with} grid-based algorithms for solving the time-dependent Kohn-Sham equations, the present {approach|method|strategy} is {more|much more|a lot more|far more|additional|extra} readily extendible to {larger|bigger} polyatomic molecules. 1083246-26-7 supplier Price of 2,4-Bis(trifluoromethyl)benzaldehyde PMID:23833812
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