Computational Spectroscopy

Dear Colleagues,

Spectroscopies, probing electronic or vibrational transitions, are workhorse material characterization techniques. Optical absorption and luminescence measurements are ubiquitously used to characterize, e.g., materials used in solar cells, organic electronics, etc. Vibrational spectra are ubiquitously used to assign species, e.g., in catalytic reactions and of course in the atmosphere and outer space. Computed spectra are of great help to assign species, that is to say, when they are accurate.

In spite of significant differences between vibrational and electronic spectroscopy, there are also similarities and possibilities of cross-fertilization. Computed vibrational and electronic spectra follow from or approximate solutions to, respectively, vibrational and electronic Schrödinger equations. The commonly used approximations are still relatively inaccurate or costly; for example, species assignment in aggregate states and at interfaces still largely relies on the harmonic approximation to vibrational spectra.

In this Special Issue, we attempt to bring together works that aim to solve vibrational, electronic, or related versions of the Schrödinger equation (such as the Kohn-Sham equation) or equations used in other applications with ideas portable to computation of vibrational or electronic spectra.  We would like to juxtapose ideas that can be used in these two applications. We welcome papers addressing the issues of coupling of degrees of freedom, basis size and completeness, selection of quadrature and collocation grids, use of rectangular matrices, approximations to calculations of excitations, etc.

Prof. Dr. Sergei Manzhos
Guest Editor

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