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

被引：30

作者：

Qian, Xiaofeng ^{[1
]}

Umari, Paolo ^{[2
]}

Marzari, Nicola ^{[1
,3
]}

机构：

[1] MIT, Dept Mat Sci & Engn, Cambridge, MA 02139 USA

[2] CNR IOM Democritos, Theory Elettra Grp, Basovizza Trieste, Italy

[3] Univ Oxford, Dept Mat, Oxford OX1 3PH, England

来源：

PHYSICAL REVIEW B | 2011年 / 84卷 / 07期

关键词：

SPACE-TIME METHOD; GREENS-FUNCTION; ELECTRON; SPECTROSCOPY; MOLECULES; TRANSPORT; ENERGIES; SPECTRA; THYMINE; SYSTEMS;

D O I：

10.1103/PhysRevB.84.075103

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

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.

引用

页数：8

共 42 条

[11] ACCURATE EXCHANGE-CORRELATION POTENTIAL FOR SILICON AND ITS DISCONTINUITY ON ADDITION OF AN ELECTRON [J].