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research article

Photoelectron properties of DNA and RNA bases from many-body perturbation theory

Qian, X. F.
•
Umari, P.
•
Marzari, N.  
2011
Physical Review B

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 ofDNAandRNAbases that are found to depend linearly on quasiparticle energies for all deep valence states. In general, our G(0)W(0)-Lanczos approach provides an efficient yet accurate and fully converged description of quasiparticle properties of five DNA and RNA bases.

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Type
research article
DOI
10.1103/PhysRevB.84.075103
Author(s)
Qian, X. F.
Umari, P.
Marzari, N.  
Date Issued

2011

Published in
Physical Review B
Volume

84

Issue

7

Article Number

075103

Subjects

space-time method

•

greens-function

•

electron

•

spectroscopy

•

molecules

•

transport

•

energies

•

spectra

•

thymine

•

systems

Editorial or Peer reviewed

REVIEWED

Written at

OTHER

EPFL units
THEOS  
Available on Infoscience
June 29, 2012
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/83000
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