First-principles GW calculations for DNA and RNA nucleobases

By C. Faber, C. Attaccalite, V. Olevano, E. Runge, X. Blase. 2011

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On the basis of first-principles GW calculations, we study the quasiparticle properties of the guanine, adenine, cytosine, thymine, and uracil DNA and RNA nucleobases. Beyond standard G0W0 calculations, starting from Kohn-Sham eigenstates obtained with (semi)local functionals, a simple self-consistency on the eigenvalues allows us to obtain vertical ionization energies and electron affinities within an average 0.11 and 0.18 eV error, respectively, as compared to state-of-the-art coupled-cluster and multiconfigurational perturbative quantum chemistry approaches. Further, GW calculations predict the correct π-character of the highest occupied state, due to several level crossings between density functional and GW calculations. Our study is based on a recent Gaussian-basis implementation of GW calculations with explicit treatment of dynamical screening through contour deformation techniques.

Subfields: Atomic and Molecular Physics, and Optics, Biomedical Engineering, Molecular Biology

View Paper: https://www.semanticscholar.org/paper/f95c9e89e84bba8a49a89ebbb7723c9f2a85ab6d