Publication
The need to interpret ultraviolet photoemission data strongly motivates the refinement of first-principles techniques that are able to accurately predict spectral properties. In this work, we employ Koopmans-compliant functionals, constructed to enforce piecewise linearity in approximate density functionals, to calculate the structural and electronic properties of DNA and RNA nucleobases. Our results show that not only ionization potentials and electron affinities are accurately predicted with mean absolute errors of
Henrik Moodysson Rønnow, Markus Scholz
Cécile Hébert, Duncan Thomas Lindsay Alexander, James Badro, Farhang Nabiei, Hui Chen
Mathieu Salzmann, Alexandre Massoud Alahi, Megh Hiren Shukla