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arXiv 0902.4605cond-mat.str-el
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小金属团簇的准粒子守恒计算

Conserving quasiparticle calculations for small metal clusters

George Pal, Yaroslav Pavlyukh, Hans Christian Schneider, Wolfgang Huebner

摘要:

提出了一种基于广义相对论的有限体系准粒子性质计算的新方法,其中屏蔽相互作用直接由密度-密度关联函数的线性响应计算得到.通过对$f$ -求和规则的显式计算,证明了我们的结果的守恒性。作为应用,计算了闭壳层Na $_9^+$和Na $_{21}^+$团簇以及Na $_4$的能量重整化和能级加宽.显着的改进保守近似RPA级的结果。

英文摘要:

A novel approach for GW-based calculations of quasiparticle properties for finite systems is presented, in which the screened interaction is obtained directly from a linear response calculation of the density-density correlation function. The conserving nature of our results is shown by explicit evaluation of the $f$-sum rule. As an application, energy renormalizations and level broadenings are calculated for the closed-shell Na$_9^+$ and Na$_{21}^+$ clusters, as well as for Na$_4$. Pronounced improvements of conserving approximations to RPA-level results are obtained.

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