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arXiv · 1101.3738

First-principles GW calculations for DNA and RNA nucleobases

Carina Faber·Claudio Attaccalite·Valerio Olevano·Erich Runge·Xavier Blase
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Abstract

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 to obtain vertical ionization energies and electron affinities within an average 0.11 eV and 0.18 eV error respectively as compared to state-of-the-art coupled-cluster and multi-configurational perturbative quantum chemistry approaches. Further, GW calculations predict the correct π-character of the highest occupied state, thanks to several level crossings between density functional and GW calculations. Our study is based on a recent gaussian-basis implementation of GW with explicit treatment of dynamical screening through contour deformation techniques.

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Carina Faber, Claudio Attaccalite, Valerio Olevano, Erich Runge, Xavier Blase. 2011-01-19. First-principles GW calculations for DNA and RNA nucleobases. https://doi.org/10.1103/physrevb.83.115123

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