1209.5735 (Michael E. Foster et al.)

Non-Empirically Tuned Range-Separated DFT Accurately Predicts Both
Fundamental and Excitation Gaps in DNA and RNA Nucleobases    [PDF]

Michael E. Foster, Bryan M. Wong

Using a non-empirically tuned range-separated DFT approach, we study both the quasiparticle properties (HOMO-LUMO fundamental gaps) and excitation energies of DNA and RNA nucleobases (adenine, thymine, cytosine, guanine, and uracil). Our calculations demonstrate that a physically-motivated, first-principles tuned DFT approach accurately reproduces results from both experimental benchmarks and more computationally intensive techniques such as many-body GW theory. Furthermore, in the same set of nucleobases, we show that the non-empirical range-separated procedure also leads to significantly improved results for excitation energies compared to conventional DFT methods. The present results emphasize the importance of a non-empirically tuned range-separation approach for accurately predicting both fundamental and excitation gaps in DNA and RNA nucleobases.

View original: http://arxiv.org/abs/1209.5735