Photoelectron properties of DNA and RNA bases from many-body perturbation theory
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Qian-2011-Photoelectron properties of DNA and RNA.pdf
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Author(s)
Qian, Xiaofeng
Umari, Paolo
Marzari, Nicola
Date Issued
August 2011
Journal
Physical Review B
Publisher
American Physical Society
Citation
Qian, Xiaofeng, Paolo Umari, and Nicola Marzari. “Photoelectron properties of DNA and RNA bases from many-body perturbation theory.” Physical Review B 84 (2011): n. pag. Web. 18 Nov. 2011. © 2011 American Physical Society
Version
Final published version
Abstract
The photoelectron properties of DNA and RNA bases are studied using many-body perturbation theory within the GW approximation, together with a recently developed Lanczos-chain approach. Calculated vertical ionization potentials, electron affinities, and total density of states are in good agreement with experimental values and photoemission spectra. The convergence benchmark demonstrates the importance of using an optimal polarizability basis in the GW calculations. A detailed analysis of the role of exchange and correlation in both many-body and density-functional theory calculations shows that while self-energy corrections are strongly orbital-dependent, they nevertheless remain almost constant for states that share the same bonding character. Finally, we report on the inverse lifetimes of DNA and RNA bases that are found to depend linearly on quasiparticle energies for all deep valence states. In general, our G[subscript 0]W[subscript 0]-Lanczos approach provides an efficient yet accurate and fully converged description of quasiparticle properties of five DNA and RNA bases.
MIT Department
Massachusetts Institute of Technology. Department of Materials Science and Engineering
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Article is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use.
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DOI of Published Version
https://doi.org/10.1103/PhysRevB.84.075103
