I would like to bring to your attention the special issue of Mathematics on computational spectroscopy: http://www.mdpi.com/journal/mathematics/special_issues/computational_spectroscopy
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 different applications (such as electronic and vibrational problems). We welcome papers addressing the issues of computing eigensolutions, 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.
The deadline is currently set at August 31.
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