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We present a novel methodology which allows rigorous quantum calculation of the inelastic neutron scattering (INS) spectra of a heteronuclear diatomic molecule confined inside a nanoscale cavity of an arbitrary shape. This generalizes the approach recently developed by us for the quantum simulation of the INS spectra of nanoconfined homonuclear diatomics. The key distinguishing feature of our approach...
The static current operator leads to definitional zero frequency divergence and unphysical results in studying nonlinear optical susceptibilities of polymers. A well-defined dipole-dipole correlation is superior to the complicated current-current correlation to solve this problem. As illustrative examples, optical susceptibilities under both SSH and TLM models of trans-(CH) x are studied....
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