First-principles GW calculations for DNA and RNA nucleobases

作者：Faber Carina^*; Attaccalite Claudio; Olevano V; Runge E; Blase X

来源：Physical Review B, 2011, 83(11): 115123.

DOI：10.1103/PhysRevB.83.115123

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 G(0)W(0) 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 pi-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.

• 出版日期2011-3-15