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101.
Optical absorption spectra have been calculated for a series of boron nitride fullerenelike cage structures BnNn of sizes n=12-36. The method used is a real-time, real-space implementation of the time-dependent density-functional theory, involving the full time propagation of the time-dependent Kohn-Sham equations. The spectra are found to be a possible tool for distinguishing between different boron nitride fullerene species and isomers. The trends and differences in the spectra are found to be related to the general geometry of the molecules. Comparison between local-density and generalized-gradient approximations for electron exchange-correlation functionals shows that both of them produce essentially the same spectral characteristics. 相似文献
102.
103.
Successful models of pure gravity mediation (PGM) with radiative electroweak symmetry breaking can be expressed with as few as two free parameters, which can be taken as the gravitino mass and \(\tan \beta \) . These models easily support a 125–126 GeV Higgs mass at the expense of a scalar spectrum in the multi-TeV range and a much lighter wino as the lightest supersymmetric particle. In these models, it is also quite generic that the Higgs mixing mass parameter, \(\mu \) , which is determined by the minimization of the Higgs potential is also in the multi-TeV range. For \(\mu >0\) , the thermal relic density of winos is too small to account for the dark matter. The same is true for \(\mu <0\) unless the gravitino mass is of order 500 TeV. Here, we consider the origin of a multi-TeV \(\mu \) parameter arising from the breakdown of a Peccei–Quinn (PQ) symmetry. A coupling of the PQ-symmetry breaking field, \(P\) , to the MSSM Higgs doublets, naturally leads to a value of \(\mu \sim \langle P \rangle ^2 /M_P \sim {\mathcal O}(100)\) TeV and of the order that is required in PGM models. In this case, axions make up the dark matter or some fraction of the dark matter with the remainder made up from thermal or non-thermal winos. We also provide solutions to the problem of isocurvature fluctuations with axion dark matter in this context. 相似文献
104.
We derive equations for nonadiabatic Ehrenfest molecular dynamics within the projector augmented-wave (PAW) formalism. The discretization of the electrons is time-dependent as the augmentation functions depend on the positions of the nuclei. We describe the implementation of the Ehrenfest molecular dynamics equations within the real-space PAW method. We demonstrate the applicability of our method by studying the vibration of NaCl, the torsional rotation of H(2)C=NH(2)(+) in both the adiabatic and the nonadiabatic regimes, and the hydrogen bombardment of C(40)H(16). 相似文献