多体微扰理论计算DNA和RNA基的光电子性质
Photoelectron properties of DNA and RNA bases from many-body perturbation theory
摘要：
利用GW近似下的多体微扰理论和最近发展起来的Lanczos链方法研究了DNA和RNA碱基的光电子性质。计算的垂直电离势，电子亲合势，和总态密度与实验值和光电子能谱符合得很好。收敛基准证明了在GW计算中使用最佳极化率基础的重要性。在多体和密度泛函理论计算中，交换和相关作用的详细分析表明，虽然自能修正是强烈的轨道依赖性，但它们仍然几乎保持不变的状态，共享相同的成键特性。最后，我们报告的逆寿命的DNA和RNA基地，发现线性依赖于准粒子能量的所有深价态。在一般情况下，我们的G 0 W 0-Lanczos方法提供了一个有效的，但准确的和完全收敛的描述准粒子性质的五个DNA和RNA碱基。
英文摘要：
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 of DNA and RNA bases, that are found to depend linearly on quasi-particle energies for all deep valence states. In general, our G0W0-Lanczos approach provides an efficient yet accurate and fully converged description of quasiparticle properties of five DNA and RNA bases.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
